6-Methoxyindole

CAS: 3189-13-7 | C9H9NO

2D Structure

Loading 3D structure...

CAS Registry Number

3189-13-7

SMILES

COc1ccc2cc[nH]c2c1

InChI Key

QJRWYBIKLXNYLF-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	147.18 g/mol	CAS Common Chemistry
	147.177 g/mol	RDKit
	148.185 g/mol	chempirical lib
Canonical SMILES	O(C=1C=CC=2C=CNC2C1)C	CAS Common Chemistry
InChI	InChI=1S/C9H9NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3	CAS Common Chemistry
InChI Key	InChIKey=QJRWYBIKLXNYLF-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	91-92 °C	CAS Common Chemistry
Name	6-Methoxyindole	CAS Common Chemistry
Heavy Atom Count	11	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	25.02 Å²	RDKit
LogP	2.1765	RDKit
Molar Refractivity	44.850700000000025 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1111	RDKit
Exact Mass	147.068413908 g/mol	RDKit

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 C9H9NO.