7-Methoxyindole

CAS: 3189-22-8 | C9H9NO

2D Structure

Loading 3D structure...

CAS Registry Number

3189-22-8

SMILES

COc1cccc2cc[nH]c12

InChI Key

FSOPPXYMWZOKRM-UHFFFAOYSA-N

InChI

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

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	147.18 g/mol	CAS Common Chemistry
	147.17699999999996 g/mol	RDKit
	147.177 g/mol	RDKit
	148.185 g/mol	chempirical lib
Canonical SMILES	O(C1=CC=CC=2C=CNC12)C	CAS Common Chemistry
InChI	InChI=1S/C9H9NO/c1-11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10H,1H3	CAS Common Chemistry
InChI Key	InChIKey=FSOPPXYMWZOKRM-UHFFFAOYSA-N	CAS Common Chemistry
Name	7-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	44.85070000000002 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1111	RDKit
Exact Mass	147.068413908 g/mol	RDKit
Boiling Point	157 °C @ 17 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 C9H9NO.