3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile

C19H18ClN3 — CID 3688893

IUPAC3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccc(Cl)cc3)c(CCCCN)c2c1
InChIInChI=1S/C19H18ClN3/c20-15-7-5-14(6-8-15)19-16(3-1-2-10-21)17-11-13(12-22)4-9-18(17)23-19/h4-9,11,23H,1-3,10,21H2
InChIKeyTWZATHAPBZXDRQ-UHFFFAOYSA-N
MW323.83 g/mol
LogP4.64
Rot. Bonds5

About 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile

3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile (PubChem CID 3688893) has the molecular formula C19H18ClN3 and a molecular weight of 323.83 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
PubChem CID3688893
Molecular FormulaC19H18ClN3
Molecular Weight323.83 g/mol
Exact Mass323.12
IUPAC Name3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccc(Cl)cc3)c(CCCCN)c2c1
InChIInChI=1S/C19H18ClN3/c20-15-7-5-14(6-8-15)19-16(3-1-2-10-21)17-11-13(12-22)4-9-18(17)23-19/h4-9,11,23H,1-3,10,21H2
InChIKeyTWZATHAPBZXDRQ-UHFFFAOYSA-N
XLogP4.64
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
CID 4022395
3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
CID 4213545
3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
CID 4039429
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
CID 4012073
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[5-chloro-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3990175
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-(5-chloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 3657414
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[5-(1-adamantyl)-2-(4-chlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5195253
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
4-[2-(4-bromophenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 4021265

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile (CID 3688893) is 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(-c3ccc(Cl)cc3)c(CCCCN)c2c1.
What is the InChIKey of 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile?
The InChIKey is TWZATHAPBZXDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3/c20-15-7-5-14(6-8-15)19-16(3-1-2-10-21)17-11-13(12-22)4-9-18(17)23-19/h4-9,11,23H,1-3,10,21H2.
What are the key properties of 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile?
3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile has a molecular weight of 323.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 3688893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).