1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride

C33H45ClN2O — CID 158638323

IUPAC1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CC2CCC(N)CC2)c2cn(C(C)C3CCCCC3)c3ccccc23)c1.Cl
InChIInChI=1S/C33H44N2O.ClH/c1-23-9-8-12-27(19-23)31(21-29(36)20-25-15-17-28(34)18-16-25)32-22-35(33-14-7-6-13-30(32)33)24(2)26-10-4-3-5-11-26;/h6-9,12-14,19,22,24-26,28,31H,3-5,10-11,15-18,20-21,34H2,1-2H3;1H
InChIKeyKAUQUKIQEYBJCK-UHFFFAOYSA-N
MW521.19 g/mol
LogP8.51
Rot. Bonds8

About 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride

1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride (PubChem CID 158638323) has the molecular formula C33H45ClN2O and a molecular weight of 521.19 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
PubChem CID158638323
Molecular FormulaC33H45ClN2O
Molecular Weight521.19 g/mol
Exact Mass520.32
IUPAC Name1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CC2CCC(N)CC2)c2cn(C(C)C3CCCCC3)c3ccccc23)c1.Cl
InChIInChI=1S/C33H44N2O.ClH/c1-23-9-8-12-27(19-23)31(21-29(36)20-25-15-17-28(34)18-16-25)32-22-35(33-14-7-6-13-30(32)33)24(2)26-10-4-3-5-11-26;/h6-9,12-14,19,22,24-26,28,31H,3-5,10-11,15-18,20-21,34H2,1-2H3;1H
InChIKeyKAUQUKIQEYBJCK-UHFFFAOYSA-N
XLogP8.51
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.19
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride 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 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
The IUPAC name of 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride (CID 158638323) is 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride.
What is the SMILES notation for 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
The canonical SMILES for 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride is Cc1cccc(C(CC(=O)CC2CCC(N)CC2)c2cn(C(C)C3CCCCC3)c3ccccc23)c1.Cl.
What is the InChIKey of 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
The InChIKey is KAUQUKIQEYBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O.ClH/c1-23-9-8-12-27(19-23)31(21-29(36)20-25-15-17-28(34)18-16-25)32-22-35(33-14-7-6-13-30(32)33)24(2)26-10-4-3-5-11-26;/h6-9,12-14,19,22,24-26,28,31H,3-5,10-11,15-18,20-21,34H2,1-2H3;1H.
What are the key properties of 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride has a molecular weight of 521.19 g/mol, XLogP of 8.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride is sourced from PubChem (CID 158638323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).