N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine

C19H19ClN2 — CID 139216022

IUPACN-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine
SMILESCCCC/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C19H19ClN2/c1-2-3-12-21-13-17-16-6-4-5-7-18(16)22-19(17)14-8-10-15(20)11-9-14/h4-11,13,22H,2-3,12H2,1H3/b21-13+
InChIKeyYEHBIIAPIJRUTP-FYJGNVAPSA-N
MW310.83 g/mol
LogP5.71
Rot. Bonds5

About N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine

N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine (PubChem CID 139216022) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine.

Molecular Properties

Compound NameN-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine
PubChem CID139216022
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC NameN-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine
SMILESCCCC/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C19H19ClN2/c1-2-3-12-21-13-17-16-6-4-5-7-18(16)22-19(17)14-8-10-15(20)11-9-14/h4-11,13,22H,2-3,12H2,1H3/b21-13+
InChIKeyYEHBIIAPIJRUTP-FYJGNVAPSA-N
XLogP5.71
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.83
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine 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

Carbazole
CID 6854
LE-300
CID 4350931
2,3-Dimethylindole
CID 7053
2-Phenylindole
CID 13698
4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole
CID 160510
2,3-diphenyl-1H-indole
CID 77020
N,N-Dipropyltryptamine
CID 6091
5-Chlorotryptamine
CID 77379
ST-1936
CID 9921064
5-Chloroindole
CID 87110
3-((Dimethylamino)methyl)-2-methylindole
CID 181513
3H-Pyrido(3,4-b)indole, 4,9-dihydro-
CID 145772

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine?
The IUPAC name of N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine (CID 139216022) is N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine.
What is the SMILES notation for N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine?
The canonical SMILES for N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine is CCCC/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine?
The InChIKey is YEHBIIAPIJRUTP-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-2-3-12-21-13-17-16-6-4-5-7-18(16)22-19(17)14-8-10-15(20)11-9-14/h4-11,13,22H,2-3,12H2,1H3/b21-13+.
What are the key properties of N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine?
N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine has a molecular weight of 310.83 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[2-(4-chlorophenyl)-1H-indol-3-yl]methanimine is sourced from PubChem (CID 139216022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).