2-(1,1-Dimethylethyl)-1H-Indole

CAS: 1805-65-8 | C12H15N

2D Structure

Loading 3D structure...

CAS Registry Number

1805-65-8

SMILES

CC(C)(C)c1cc2ccccc2[nH]1

InChI Key

WVPGIDWFLXGCLA-UHFFFAOYSA-N

InChI

InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	173.26 g/mol	CAS Common Chemistry
	173.259 g/mol	RDKit
Canonical SMILES	C=1C=CC=2NC(=CC2C1)C(C)(C)C	CAS Common Chemistry
InChI	InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3	CAS Common Chemistry
InChI Key	InChIKey=WVPGIDWFLXGCLA-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	65-69 °C	CAS Common Chemistry
Name	2-(1,1-Dimethylethyl)-1H-indole	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	15.79 Å²	RDKit
LogP	3.4654000000000016	RDKit
	3.4654	RDKit
Molar Refractivity	56.99870000000003 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3333	RDKit
	0.33	chempirical lib
Exact Mass	173.12044948 g/mol	RDKit
Boiling Point	85-95 °C @ 0.05 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C12H15N.