4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

C21H25ClN2OS — CID 4233661

IUPAC4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(SC)cc1-c1[nH]c2c(C)c(Cl)ccc2c1CCCCN
InChIInChI=1S/C21H25ClN2OS/c1-13-18(22)9-8-16-15(6-4-5-11-23)21(24-20(13)16)17-12-14(26-3)7-10-19(17)25-2/h7-10,12,24H,4-6,11,23H2,1-3H3
InChIKeyOPPSVRZJXQASRV-UHFFFAOYSA-N
MW388.96 g/mol
LogP5.81
Rot. Bonds7

About 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine

4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (PubChem CID 4233661) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
PubChem CID4233661
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
SMILESCOc1ccc(SC)cc1-c1[nH]c2c(C)c(Cl)ccc2c1CCCCN
InChIInChI=1S/C21H25ClN2OS/c1-13-18(22)9-8-16-15(6-4-5-11-23)21(24-20(13)16)17-12-14(26-3)7-10-19(17)25-2/h7-10,12,24H,4-6,11,23H2,1-3H3
InChIKeyOPPSVRZJXQASRV-UHFFFAOYSA-N
XLogP5.81
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-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

Related Compounds

4-[5-bromo-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5136064
4-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5217496
4-[5-ethyl-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3901641
4-[2-(2-methoxy-5-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 4649647
4-[6-chloro-2-(4-methoxyphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3525870
4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5214084
4-[6-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 5165758
4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3502542
4-[7-chloro-2-(3-methoxynaphthalen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5037572
4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3561539
4-[2-(5-bromo-2-methoxyphenyl)-5,7-difluoro-1H-indol-3-yl]butan-1-amine
CID 3667584
4-[2-(2,4-dichlorophenyl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5196949

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine (CID 4233661) is 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is COc1ccc(SC)cc1-c1[nH]c2c(C)c(Cl)ccc2c1CCCCN.
What is the InChIKey of 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is OPPSVRZJXQASRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-13-18(22)9-8-16-15(6-4-5-11-23)21(24-20(13)16)17-12-14(26-3)7-10-19(17)25-2/h7-10,12,24H,4-6,11,23H2,1-3H3.
What are the key properties of 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine?
4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 388.96 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4233661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).