4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

C20H23ClN2O — CID 3525870

IUPAC4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3c(C)c(Cl)ccc3c2CCCCN)cc1
InChIInChI=1S/C20H23ClN2O/c1-13-18(21)11-10-17-16(5-3-4-12-22)20(23-19(13)17)14-6-8-15(24-2)9-7-14/h6-11,23H,3-5,12,22H2,1-2H3
InChIKeyGWMJLPUFOABKMT-UHFFFAOYSA-N
MW342.87 g/mol
LogP5.09
Rot. Bonds6

About 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 3525870) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID3525870
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(-c2[nH]c3c(C)c(Cl)ccc3c2CCCCN)cc1
InChIInChI=1S/C20H23ClN2O/c1-13-18(21)11-10-17-16(5-3-4-12-22)20(23-19(13)17)14-6-8-15(24-2)9-7-14/h6-11,23H,3-5,12,22H2,1-2H3
InChIKeyGWMJLPUFOABKMT-UHFFFAOYSA-N
XLogP5.09
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (CID 3525870) is 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is COc1ccc(-c2[nH]c3c(C)c(Cl)ccc3c2CCCCN)cc1.
What is the InChIKey of 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is GWMJLPUFOABKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-13-18(21)11-10-17-16(5-3-4-12-22)20(23-19(13)17)14-6-8-15(24-2)9-7-14/h6-11,23H,3-5,12,22H2,1-2H3.
What are the key properties of 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 342.87 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3525870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).