3-(6-methoxy-1H-indol-3-yl)propanenitrile

C12H12N2O — CID 82491461

IUPAC3-(6-methoxy-1H-indol-3-yl)propanenitrile
SMILESCOc1ccc2c(CCC#N)c[nH]c2c1
InChIInChI=1S/C12H12N2O/c1-15-10-4-5-11-9(3-2-6-13)8-14-12(11)7-10/h4-5,7-8,14H,2-3H2,1H3
InChIKeyGDFWVTGVIYMDKW-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.63
Rot. Bonds3

About 3-(6-methoxy-1H-indol-3-yl)propanenitrile

3-(6-methoxy-1H-indol-3-yl)propanenitrile (PubChem CID 82491461) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(6-methoxy-1H-indol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methoxy-1H-indol-3-yl)propanenitrile
PubChem CID82491461
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(6-methoxy-1H-indol-3-yl)propanenitrile
SMILESCOc1ccc2c(CCC#N)c[nH]c2c1
InChIInChI=1S/C12H12N2O/c1-15-10-4-5-11-9(3-2-6-13)8-14-12(11)7-10/h4-5,7-8,14H,2-3H2,1H3
InChIKeyGDFWVTGVIYMDKW-UHFFFAOYSA-N
XLogP2.63
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(6-methoxy-1H-indol-3-yl)ethylamino]acetonitrile
CID 19837019
3-(6-chloro-1H-indol-3-yl)propanenitrile
CID 82396450
6-methoxy-3-(3-methylpentyl)-1H-indole
CID 156642145
4-(6-methoxy-1H-indol-3-yl)butane-2,2-diamine
CID 19837016
6-methoxy-3-(2-nitroethyl)-1H-indole
CID 71331242
3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
6-methoxy-1H-indole-3-carbonitrile
CID 53401197
3-(5,7-dimethoxy-1H-indol-3-yl)propanenitrile
CID 82495071
1-(6-methoxy-1H-indol-3-yl)propan-2-amine;hydrochloride
CID 2965218
3-[2-(difluoromethyl)-4-methoxyphenyl]propanenitrile
CID 118826042
N-[(4-chlorophenyl)methyl]-2-(6-methoxy-1H-indol-3-yl)ethanamine
CID 17053018
6-methoxy-3-(piperidin-4-ylmethyl)-1H-indole
CID 82497673

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1H-indol-3-yl)propanenitrile?
The IUPAC name of 3-(6-methoxy-1H-indol-3-yl)propanenitrile (CID 82491461) is 3-(6-methoxy-1H-indol-3-yl)propanenitrile.
What is the SMILES notation for 3-(6-methoxy-1H-indol-3-yl)propanenitrile?
The canonical SMILES for 3-(6-methoxy-1H-indol-3-yl)propanenitrile is COc1ccc2c(CCC#N)c[nH]c2c1.
What is the InChIKey of 3-(6-methoxy-1H-indol-3-yl)propanenitrile?
The InChIKey is GDFWVTGVIYMDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-15-10-4-5-11-9(3-2-6-13)8-14-12(11)7-10/h4-5,7-8,14H,2-3H2,1H3.
What are the key properties of 3-(6-methoxy-1H-indol-3-yl)propanenitrile?
3-(6-methoxy-1H-indol-3-yl)propanenitrile has a molecular weight of 200.24 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1H-indol-3-yl)propanenitrile is sourced from PubChem (CID 82491461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).