1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile

C16H10BrFN2 — CID 107920156

IUPAC1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2cccc(F)c2Br)c1
InChIInChI=1S/C16H10BrFN2/c17-16-13(2-1-3-14(16)18)10-20-7-6-12-8-11(9-19)4-5-15(12)20/h1-8H,10H2
InChIKeyWSCJMDYWERXYPB-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.46
Rot. Bonds2

About 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile

1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile (PubChem CID 107920156) has the molecular formula C16H10BrFN2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile
PubChem CID107920156
Molecular FormulaC16H10BrFN2
Molecular Weight329.17 g/mol
Exact Mass328.00
IUPAC Name1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2Cc2cccc(F)c2Br)c1
InChIInChI=1S/C16H10BrFN2/c17-16-13(2-1-3-14(16)18)10-20-7-6-12-8-11(9-19)4-5-15(12)20/h1-8H,10H2
InChIKeyWSCJMDYWERXYPB-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

4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751
1-[(5-chloro-2-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920285
1-[(3-bromo-2,6-difluorophenyl)methyl]indole-5-carbonitrile
CID 106266361
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
CID 102670377
1-[(4-amino-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919677
1-[(2-bromo-3-fluorophenyl)methyl]indole-6-carbaldehyde
CID 102911365
1-[(3-amino-5-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919689
1-[(2-fluoro-3-methoxyphenyl)methyl]indole-6-carbonitrile
CID 107917049
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623355
1-[(3-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690035
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile?
The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile (CID 107920156) is 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile?
The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2Cc2cccc(F)c2Br)c1.
What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile?
The InChIKey is WSCJMDYWERXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2/c17-16-13(2-1-3-14(16)18)10-20-7-6-12-8-11(9-19)4-5-15(12)20/h1-8H,10H2.
What are the key properties of 1-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile?
1-[(2-bromo-3-fluorophenyl)methyl]indole-5-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-[(2-bromo-3-fluorophenyl)methyl]indole-5-carbonitrile is sourced from PubChem (CID 107920156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).