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

C16H10BrFN2 — CID 107919238

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFN2/c17-14-8-11(4-5-15(14)18)10-20-7-6-13-12(9-19)2-1-3-16(13)20/h1-8H,10H2
InChIKeyJDEOOVHSWYQNAW-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.46
Rot. Bonds2

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

1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile (PubChem CID 107919238) has the molecular formula C16H10BrFN2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
PubChem CID107919238
Molecular FormulaC16H10BrFN2
Molecular Weight329.17 g/mol
Exact Mass328.00
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFN2/c17-14-8-11(4-5-15(14)18)10-20-7-6-13-12(9-19)2-1-3-16(13)20/h1-8H,10H2
InChIKeyJDEOOVHSWYQNAW-UHFFFAOYSA-N
XLogP4.46
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107918956
1-[(3-fluoro-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107919109
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
4-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116625944
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
1-[(2,4-difluorophenyl)methyl]indole-4-carbonitrile
CID 107919059
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-4-carbonitrile
CID 107919198
1-[(4-bromophenyl)methyl]-4-fluoroindole
CID 82793563
1-[(3-bromo-4-fluorophenyl)methyl]-6-chloroindole
CID 116620438

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile (CID 107919238) is 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile is N#Cc1cccc2c1ccn2Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile?
The InChIKey is JDEOOVHSWYQNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2/c17-14-8-11(4-5-15(14)18)10-20-7-6-13-12(9-19)2-1-3-16(13)20/h1-8H,10H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile?
1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile has a molecular weight of 329.17 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]indole-4-carbonitrile is sourced from PubChem (CID 107919238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).