3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

C12H10N2O — CID 705294

IUPAC3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)CC#N
InChIInChI=1S/C12H10N2O/c1-8-12(11(15)6-7-13)9-4-2-3-5-10(9)14-8/h2-5,14H,6H2,1H3
InChIKeyWUECABRAWUKURJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.57
Rot. Bonds2

About 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile

3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (PubChem CID 705294) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
PubChem CID705294
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)CC#N
InChIInChI=1S/C12H10N2O/c1-8-12(11(15)6-7-13)9-4-2-3-5-10(9)14-8/h2-5,14H,6H2,1H3
InChIKeyWUECABRAWUKURJ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Acetylindole
CID 12802
1H-indole-3-carboxamide
CID 2192542
Indole, 3-(dimethylaminoacetyl)-
CID 34863
1-(1H-Indol-3-yl)-2-(1-piperidinyl)ethanone
CID 34864
2-Chloro-1-(2-methyl-1H-indol-3-yl)ethanone
CID 723221
2-(2-methyl-1H-indol-3-yl)acetonitrile
CID 2802388
3-Formyl-2-methylindole
CID 73166
3-(3-Dimethylaminopropionyl)indole
CID 32750
Indole, 3-((diethylamino)acetyl)-
CID 56375
2-chloro-1-(1H-indol-3-yl)propan-1-one
CID 4868392
2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 285865
6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 607984

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile (CID 705294) is 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is Cc1[nH]c2ccccc2c1C(=O)CC#N.
What is the InChIKey of 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
The InChIKey is WUECABRAWUKURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-8-12(11(15)6-7-13)9-4-2-3-5-10(9)14-8/h2-5,14H,6H2,1H3.
What are the key properties of 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile?
3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile has a molecular weight of 198.22 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 705294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).