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

C16H10BrClN2 — CID 848098

IUPAC5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2Cl)c2ccc(Br)cc12
InChIInChI=1S/C16H10BrClN2/c17-13-5-6-16-14(7-13)12(8-19)10-20(16)9-11-3-1-2-4-15(11)18/h1-7,10H,9H2
InChIKeyALJQDYQCZQJHFN-UHFFFAOYSA-N
MW345.63 g/mol
LogP4.98
Rot. Bonds2

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

5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile (PubChem CID 848098) has the molecular formula C16H10BrClN2 and a molecular weight of 345.63 g/mol. Its IUPAC name is 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile
PubChem CID848098
Molecular FormulaC16H10BrClN2
Molecular Weight345.63 g/mol
Exact Mass343.97
IUPAC Name5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2Cl)c2ccc(Br)cc12
InChIInChI=1S/C16H10BrClN2/c17-13-5-6-16-14(7-13)12(8-19)10-20(16)9-11-3-1-2-4-15(11)18/h1-7,10H,9H2
InChIKeyALJQDYQCZQJHFN-UHFFFAOYSA-N
XLogP4.98
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile?
The IUPAC name of 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile (CID 848098) is 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile is N#Cc1cn(Cc2ccccc2Cl)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile?
The InChIKey is ALJQDYQCZQJHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2/c17-13-5-6-16-14(7-13)12(8-19)10-20(16)9-11-3-1-2-4-15(11)18/h1-7,10H,9H2.
What are the key properties of 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile?
5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile has a molecular weight of 345.63 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-chlorophenyl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 848098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).