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Molecule
3-Methyl-5-(Phenylmethoxy)-2-[4-(Phenylmethoxy)Phenyl]-1H-Indole
CAS: 198479-63-9 · C29H25NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 198479-63-9
- Molecular Formula
- C29H25NO2
- Molecular Mass
- 419.52 g/mol
Identifiers
CAS Registry Number
198479-63-9
SMILES
Cc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12
InChI Key
KRIJKJMYOVWRSJ-UHFFFAOYSA-N
InChI
InChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3
Names and Synonyms
- 3-Methyl-5-(Phenylmethoxy)-2-[4-(Phenylmethoxy)Phenyl]-1H-Indole Systematic Name
- 1H-Indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]- Synonym
- 5-(Benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1H-indole Synonym
- 3-Methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-indole Synonym
- 2-(4-Benzyloxyphenyl)-5-benzyloxy-3-methyl-1H-indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.52 g/mol | CAS Common Chemistry |
| 419.52400000000017 g/mol | RDKit | |
| 419.524 g/mol | RDKit | |
| 420.532 g/mol | chempirical lib | |
| Canonical SMILES | O(C=1C=CC(=CC1)C=2NC3=CC=C(OCC=4C=CC=CC4)C=C3C2C)CC=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRIJKJMYOVWRSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 34.25 Ų | RDKit |
| LogP | 7.301320000000006 | RDKit |
| 7.3013 | RDKit | |
| Molar Refractivity | 130.0197 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1034 | RDKit |
| Exact Mass | 419.18852904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 419.52 g/mol. Edit any field — others recompute live.
