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

C20H23ClN2 — CID 5099960

IUPAC4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CCCCN)cc1
InChIInChI=1S/C20H23ClN2/c1-13-6-8-15(9-7-13)20-17(5-3-4-10-22)18-12-16(21)11-14(2)19(18)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3
InChIKeyWSJSUGIUMJZMJB-UHFFFAOYSA-N
MW326.87 g/mol
LogP5.39
Rot. Bonds5

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

4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5099960) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID5099960
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CCCCN)cc1
InChIInChI=1S/C20H23ClN2/c1-13-6-8-15(9-7-13)20-17(5-3-4-10-22)18-12-16(21)11-14(2)19(18)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3
InChIKeyWSJSUGIUMJZMJB-UHFFFAOYSA-N
XLogP5.39
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736
4-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-(5-chloro-7-methyl-2-pyridin-2-yl-1H-indol-3-yl)butan-1-amine
CID 3574352
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[5-chloro-7-methyl-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3892985
4-[5-chloro-2-(4-ethylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3500746
4-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3919387
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 3291202
4-[2-(5-bromo-2-methoxyphenyl)-5-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3561539

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine (CID 5099960) is 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine is Cc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CCCCN)cc1.
What is the InChIKey of 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is WSJSUGIUMJZMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2/c1-13-6-8-15(9-7-13)20-17(5-3-4-10-22)18-12-16(21)11-14(2)19(18)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3.
What are the key properties of 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 326.87 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5099960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).