1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile

C17H13BrN2O — CID 107918956

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
SMILESCOc1ccc(Cn2ccc3c(C#N)cccc32)cc1Br
InChIInChI=1S/C17H13BrN2O/c1-21-17-6-5-12(9-15(17)18)11-20-8-7-14-13(10-19)3-2-4-16(14)20/h2-9H,11H2,1H3
InChIKeyGGCXINOHWCHXAW-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.33
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile

1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile (PubChem CID 107918956) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
PubChem CID107918956
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
SMILESCOc1ccc(Cn2ccc3c(C#N)cccc32)cc1Br
InChIInChI=1S/C17H13BrN2O/c1-21-17-6-5-12(9-15(17)18)11-20-8-7-14-13(10-19)3-2-4-16(14)20/h2-9H,11H2,1H3
InChIKeyGGCXINOHWCHXAW-UHFFFAOYSA-N
XLogP4.33
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole
CID 83165932
1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
CID 107919238
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
5-bromo-1-[(3-bromo-4-methoxyphenyl)methyl]indole
CID 116619613
[1-[(3-bromo-4-methoxyphenyl)methyl]indol-5-yl]methanol
CID 102912864
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072990
2-methoxy-5-[(5-methylindol-1-yl)methyl]benzonitrile
CID 116623043
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
3-[(4-methoxyindol-1-yl)methyl]phenol
CID 83173528

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile (CID 107918956) is 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile is COc1ccc(Cn2ccc3c(C#N)cccc32)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile?
The InChIKey is GGCXINOHWCHXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c1-21-17-6-5-12(9-15(17)18)11-20-8-7-14-13(10-19)3-2-4-16(14)20/h2-9H,11H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile?
1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile has a molecular weight of 341.21 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile is sourced from PubChem (CID 107918956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).