3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile

C13H13ClN2O — CID 84633289

IUPAC3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile
SMILESCOc1ccc(Cl)c2c(C)c(CCC#N)[nH]c12
InChIInChI=1S/C13H13ClN2O/c1-8-10(4-3-7-15)16-13-11(17-2)6-5-9(14)12(8)13/h5-6,16H,3-4H2,1-2H3
InChIKeyXVHBQFPMHSBLKC-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.59
Rot. Bonds3

About 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile

3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile (PubChem CID 84633289) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile
PubChem CID84633289
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile
SMILESCOc1ccc(Cl)c2c(C)c(CCC#N)[nH]c12
InChIInChI=1S/C13H13ClN2O/c1-8-10(4-3-7-15)16-13-11(17-2)6-5-9(14)12(8)13/h5-6,16H,3-4H2,1-2H3
InChIKeyXVHBQFPMHSBLKC-UHFFFAOYSA-N
XLogP3.59
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)methanamine
CID 83868244
3-(5-chloro-8-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)propanenitrile
CID 82248574
2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile
CID 84787663
7-chloro-4-methoxy-2-methyl-1H-indole-3-carbonitrile
CID 82494210
(7-methoxy-3,4-dimethyl-1H-indol-2-yl)methanol
CID 84620551
2-(4,7-dimethoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 82495069
3-(2,3-dichloro-4-methoxyphenyl)propanenitrile
CID 116927387
1-(4,7-dichloro-3-methyl-1H-indol-2-yl)-N-methylmethanamine
CID 83868253
3-(2-chloro-3,4-dimethoxyphenyl)propanenitrile
CID 142496645
2-(6-chloro-8-methoxy-2,5-dimethyl-4-oxo-1H-quinolin-3-yl)acetonitrile
CID 82248573
(7-chloro-4-methoxy-2-methyl-1H-indol-3-yl)methanamine
CID 82494649
3-(7-chloro-4-methoxy-2-methyl-1H-indol-3-yl)-N-methylpropan-1-amine
CID 96678727

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile?
The IUPAC name of 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile (CID 84633289) is 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile.
What is the SMILES notation for 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile?
The canonical SMILES for 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile is COc1ccc(Cl)c2c(C)c(CCC#N)[nH]c12.
What is the InChIKey of 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile?
The InChIKey is XVHBQFPMHSBLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-8-10(4-3-7-15)16-13-11(17-2)6-5-9(14)12(8)13/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile?
3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile has a molecular weight of 248.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-7-methoxy-3-methyl-1H-indol-2-yl)propanenitrile is sourced from PubChem (CID 84633289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).