5-Ethynyl-1H-indole

CAT: 0127-OR62076Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

889108-48-9

Synonyms

(1H-Indol-5-yl) acetylene

MDL Number

MFCD11655760

Smiles

C#Cc1ccc2[nH]ccc2c1

Chemical Information

5-Ethynyl-1H-indole

CAS Number	889108-48-9
PubChem CID	17842585
IUPAC Name	5-ethynyl-1H-indole
Molecular Formula	C10H7N
Molecular Weight	141.17
XLogP	2.6
Topological Polar Surface Area	15.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	188

SMILES

C#CC1=CC2=C(C=C1)NC=C2

InChI

InChI=1S/C10H7N/c1-2-8-3-4-10-9(7-8)5-6-11-10/h1,3-7,11H

InChIKey

YVQWQKBEBCPNMH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 889108-48-9

CID: 17842585

Formula: C10H7N

MW: 141.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	141.17
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Exact Mass	141.057849228
Monoisotopic Mass	141.057849228
Topological Polar Surface Area	15.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	188
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
PKB10848-01	5-Ethynyl-1H-indole
ADA25811-01	2-Ethynyl-1H-indole
JH917042	α-ETHYNYL-1H-INDOLE-3-ETHANAMINE
CFC86102-01	3-[2- (Trimethylsilyl) ethynyl]-1H-indole
sc-316378	4-Ethynyl-1H-indole-2,3-dione
YAA48670-01	5-Ethynyl-1H-pyrazole
DRA66057-01	5-Ethynyl-1H-indazole
FCB21066-01	Tert-Butyl 2-ethynyl-1H-indole-1-carboxylate
I0797-77D	Indole-5-carboxaldehyde (Indole-5-carbaldehyde, 1H-Indole-5-carbaldehyde)
XFA40580-01	5-Propoxy-1H-indole