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

C19H17ClFN3 — CID 4039429

IUPAC3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccc(F)cc3Cl)c(CCCCN)c2c1
InChIInChI=1S/C19H17ClFN3/c20-17-10-13(21)5-6-15(17)19-14(3-1-2-8-22)16-9-12(11-23)4-7-18(16)24-19/h4-7,9-10,24H,1-3,8,22H2
InChIKeyIZZGASVUVJYYKA-UHFFFAOYSA-N
MW341.82 g/mol
LogP4.78
Rot. Bonds5

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

3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile (PubChem CID 4039429) has the molecular formula C19H17ClFN3 and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
PubChem CID4039429
Molecular FormulaC19H17ClFN3
Molecular Weight341.82 g/mol
Exact Mass341.11
IUPAC Name3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccc(F)cc3Cl)c(CCCCN)c2c1
InChIInChI=1S/C19H17ClFN3/c20-17-10-13(21)5-6-15(17)19-14(3-1-2-8-22)16-9-12(11-23)4-7-18(16)24-19/h4-7,9-10,24H,1-3,8,22H2
InChIKeyIZZGASVUVJYYKA-UHFFFAOYSA-N
XLogP4.78
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 54.78
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
4-[2-(2-chloro-4-fluorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 5013299
3-(4-aminobutyl)-2-(4-chlorophenyl)-1H-indole-5-carbonitrile
CID 3688893
4-[2-(2-chloro-4-fluorophenyl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 4532381
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[2-(2-chloro-4-fluorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217375
3-(4-aminobutyl)-2-[3-(trifluoromethyl)phenyl]-1H-indole-5-carbonitrile
CID 4012073
3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile
CID 4013028
4-[2-(2,4-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 4309280
3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
CID 4213545
4-[7-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3622916
4-[2-(5-bromo-3-pyridinyl)-5-fluoro-1H-indol-3-yl]butan-1-amine
CID 3359187

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile (CID 4039429) is 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(-c3ccc(F)cc3Cl)c(CCCCN)c2c1.
What is the InChIKey of 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile?
The InChIKey is IZZGASVUVJYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3/c20-17-10-13(21)5-6-15(17)19-14(3-1-2-8-22)16-9-12(11-23)4-7-18(16)24-19/h4-7,9-10,24H,1-3,8,22H2.
What are the key properties of 3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile?
3-(4-aminobutyl)-2-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile has a molecular weight of 341.82 g/mol, XLogP of 4.78, 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-(2-chloro-4-fluorophenyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 4039429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).