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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
Names and Synonyms:
3-Methyl-5-(Phenylmethoxy)-2-[4-(Phenylmethoxy)Phenyl]-1H-Indole
1H-Indole, 3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-
5-(Benzyloxy)-2-[4-(benzyloxy)phenyl]-3-methyl-1H-indole
3-Methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-indole
2-(4-Benzyloxyphenyl)-5-benzyloxy-3-methyl-1H-indole
Identifiers:
SMILES:
Cc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.52 g/mol | CAS Common Chemistry |
| 419.52400000000017 g/mol | RDKit | |
| 419.18852904 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 130.0197 | RDKit |
