4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile

C16H12ClN3 — CID 69128972

IUPAC4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile
SMILESN#Cc1cc2c(N)cccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3/c17-12-4-1-3-11(7-12)10-20-13(9-18)8-14-15(19)5-2-6-16(14)20/h1-8H,10,19H2
InChIKeySBPDKLZWUZVLKC-UHFFFAOYSA-N
MW281.75 g/mol
LogP3.80
Rot. Bonds2

About 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile

4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile (PubChem CID 69128972) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile
PubChem CID69128972
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile
SMILESN#Cc1cc2c(N)cccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3/c17-12-4-1-3-11(7-12)10-20-13(9-18)8-14-15(19)5-2-6-16(14)20/h1-8H,10,19H2
InChIKeySBPDKLZWUZVLKC-UHFFFAOYSA-N
XLogP3.80
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
CID 51056962
5-amino-4-chloro-1-(2,2,2-trifluoroethyl)indole-2-carbonitrile
CID 89282255
9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321511
5-amino-1-[(3-chlorophenyl)methyl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 55172412
1-[(3-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
CID 62533806
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333
7-chloro-3-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117206660
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769736
4-amino-5-chloro-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100775576
4-bromo-1-[(3-chlorophenyl)methyl]indole
CID 116626137
9-[(3-chlorophenyl)methyl]-4-methyl-1-methylsulfanylcarbazole
CID 67761667

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile (CID 69128972) is 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile is N#Cc1cc2c(N)cccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile?
The InChIKey is SBPDKLZWUZVLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c17-12-4-1-3-11(7-12)10-20-13(9-18)8-14-15(19)5-2-6-16(14)20/h1-8H,10,19H2.
What are the key properties of 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile?
4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile has a molecular weight of 281.75 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile is sourced from PubChem (CID 69128972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).