2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile

C16H12ClN3 — CID 133299984

IUPAC2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C16H12ClN3/c17-15-8-13(6-5-12(15)9-18)19-10-14-7-11-3-1-2-4-16(11)20-14/h1-8,19-20H,10H2
InChIKeyFGUZCJHLQYHGTQ-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.31
Rot. Bonds3

About 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile

2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile (PubChem CID 133299984) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile
PubChem CID133299984
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C16H12ClN3/c17-15-8-13(6-5-12(15)9-18)19-10-14-7-11-3-1-2-4-16(11)20-14/h1-8,19-20H,10H2
InChIKeyFGUZCJHLQYHGTQ-UHFFFAOYSA-N
XLogP4.31
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile (CID 133299984) is 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile?
The InChIKey is FGUZCJHLQYHGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c17-15-8-13(6-5-12(15)9-18)19-10-14-7-11-3-1-2-4-16(11)20-14/h1-8,19-20H,10H2.
What are the key properties of 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile?
2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile has a molecular weight of 281.75 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 133299984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).