Indole

CAT: 0127-BUP17505-03Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-BUP17505-03Size:1 g

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CAS Number

120-72-9

Purity

=98%

Smiles

N1C=CC2=CC=CC=C12

Chemical Information

Indole

1H-indole is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.

CAS Number	120-72-9
PubChem CID	798
IUPAC Name	1H-indole
Molecular Formula	C8H7N
Molecular Weight	117.15
XLogP	2.1
Topological Polar Surface Area	15.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	101

SMILES

C1=CC=C2C(=C1)C=CN2

InChI

InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChIKey

SIKJAQJRHWYJAI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 120-72-9

CID: 798

Formula: C8H7N

MW: 117.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	117.15
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	117.057849228
Monoisotopic Mass	117.057849228
Topological Polar Surface Area	15.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	101
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR10275	2-{[ (2-indol-3-ylethyl) amino]ethylidene}indane-1,3-dione
OR80650	Indene
OR6520-01	Indoline
BUP16508	Indazole
OR18290-01	Indane
OR928208-01	1H-Indol-1-amine
OR305220-01	1H-Indol-5-ylacetonitrile
OR305210	1H-indol-4-ylacetonitrile
OR1067327-01	1H-Indol-2-ol
OR1013864-01	Methyl Indol-3-Glyoxylate

Catalog	Name
T4799-01	Indole