2-(5-acetyl-1H-indol-3-yl)acetonitrile

C12H10N2O — CID 119094542

IUPAC2-(5-acetyl-1H-indol-3-yl)acetonitrile
SMILESCC(=O)c1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C12H10N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4H2,1H3
InChIKeyXQSZKQXHPNIRPE-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.44
Rot. Bonds2

About 2-(5-acetyl-1H-indol-3-yl)acetonitrile

2-(5-acetyl-1H-indol-3-yl)acetonitrile (PubChem CID 119094542) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(5-acetyl-1H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-acetyl-1H-indol-3-yl)acetonitrile
PubChem CID119094542
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name2-(5-acetyl-1H-indol-3-yl)acetonitrile
SMILESCC(=O)c1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C12H10N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4H2,1H3
InChIKeyXQSZKQXHPNIRPE-UHFFFAOYSA-N
XLogP2.44
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
3-[3-(cyanomethyl)-1H-indol-5-yl]-1,1-dimethylurea
CID 70396619
[3-(cyanomethyl)-1H-indol-5-yl]thiourea
CID 12803108
3-(3-cyanopropyl)-1H-indole-5-carboxylic acid
CID 71661534
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
ethyl N-[[3-(cyanomethyl)-1H-indol-5-yl]methyl]carbamate
CID 131715970
ethyl 2-[[3-(cyanomethyl)-1H-indol-5-yl]amino]pyrimidine-5-carboxylate
CID 166366025
3-(2-amino-2-methylpropyl)-1H-indole-5-carboxamide
CID 20806603
3-(fluoromethyl)-1H-indole-5-carboxylic acid
CID 84664507
3-(methoxymethyl)-1H-indole-5-carboxylic acid
CID 117175321
6-acetyl-4-oxo-1H-quinoline-3-carboxylate
CID 4276311
1-[3-(cyanomethyl)-1H-indol-5-yl]-N-methylpropane-1-sulfonamide
CID 67906300

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-1H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(5-acetyl-1H-indol-3-yl)acetonitrile (CID 119094542) is 2-(5-acetyl-1H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-acetyl-1H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(5-acetyl-1H-indol-3-yl)acetonitrile is CC(=O)c1ccc2[nH]cc(CC#N)c2c1.
What is the InChIKey of 2-(5-acetyl-1H-indol-3-yl)acetonitrile?
The InChIKey is XQSZKQXHPNIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4H2,1H3.
What are the key properties of 2-(5-acetyl-1H-indol-3-yl)acetonitrile?
2-(5-acetyl-1H-indol-3-yl)acetonitrile has a molecular weight of 198.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-1H-indol-3-yl)acetonitrile is sourced from PubChem (CID 119094542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).