5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile

C16H9BrCl2N2 — CID 4543496

IUPAC5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc12
InChIInChI=1S/C16H9BrCl2N2/c17-12-2-4-16-13(6-12)11(7-20)9-21(16)8-10-1-3-14(18)15(19)5-10/h1-6,9H,8H2
InChIKeyVTCKWKWARUCALD-UHFFFAOYSA-N
MW380.07 g/mol
LogP5.63
Rot. Bonds2

About 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile

5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile (PubChem CID 4543496) has the molecular formula C16H9BrCl2N2 and a molecular weight of 380.07 g/mol. Its IUPAC name is 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile
PubChem CID4543496
Molecular FormulaC16H9BrCl2N2
Molecular Weight380.07 g/mol
Exact Mass377.93
IUPAC Name5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc12
InChIInChI=1S/C16H9BrCl2N2/c17-12-2-4-16-13(6-12)11(7-20)9-21(16)8-10-1-3-14(18)15(19)5-10/h1-6,9H,8H2
InChIKeyVTCKWKWARUCALD-UHFFFAOYSA-N
XLogP5.63
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.07
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile?
The IUPAC name of 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile (CID 4543496) is 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile is N#Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile?
The InChIKey is VTCKWKWARUCALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2N2/c17-12-2-4-16-13(6-12)11(7-20)9-21(16)8-10-1-3-14(18)15(19)5-10/h1-6,9H,8H2.
What are the key properties of 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile?
5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile has a molecular weight of 380.07 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 4543496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).