1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride

C33H45ClN2O2 — CID 161334455

IUPAC1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
SMILESCOc1ccc2c(c1)c(C(CC(=O)CC1CCC(N)CC1)c1cccc(C)c1)cn2CC1CCCCC1.Cl
InChIInChI=1S/C33H44N2O2.ClH/c1-23-7-6-10-26(17-23)30(19-28(36)18-24-11-13-27(34)14-12-24)32-22-35(21-25-8-4-3-5-9-25)33-16-15-29(37-2)20-31(32)33;/h6-7,10,15-17,20,22,24-25,27,30H,3-5,8-9,11-14,18-19,21,34H2,1-2H3;1H
InChIKeyRCPMTQXTNDOACQ-UHFFFAOYSA-N
MW537.19 g/mol
LogP7.96
Rot. Bonds9

About 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride

1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride (PubChem CID 161334455) has the molecular formula C33H45ClN2O2 and a molecular weight of 537.19 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
PubChem CID161334455
Molecular FormulaC33H45ClN2O2
Molecular Weight537.19 g/mol
Exact Mass536.32
IUPAC Name1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
SMILESCOc1ccc2c(c1)c(C(CC(=O)CC1CCC(N)CC1)c1cccc(C)c1)cn2CC1CCCCC1.Cl
InChIInChI=1S/C33H44N2O2.ClH/c1-23-7-6-10-26(17-23)30(19-28(36)18-24-11-13-27(34)14-12-24)32-22-35(21-25-8-4-3-5-9-25)33-16-15-29(37-2)20-31(32)33;/h6-7,10,15-17,20,22,24-25,27,30H,3-5,8-9,11-14,18-19,21,34H2,1-2H3;1H
InChIKeyRCPMTQXTNDOACQ-UHFFFAOYSA-N
XLogP7.96
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-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

Related Compounds

N-cyclohexyl-3-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-3-(3-methylphenyl)propanamide
CID 142579601
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705
1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane
CID 160968186
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 158643781
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 158638323
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 166691495
4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
CID 158951631
4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 162258923
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
N-(4-aminocyclohexyl)-3-[5-[C-(2-aminoethenyl)-N-methylcarbonimidoyl]-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide
CID 142579439
3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 157211612

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
The IUPAC name of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride (CID 161334455) is 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride.
What is the SMILES notation for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
The canonical SMILES for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride is COc1ccc2c(c1)c(C(CC(=O)CC1CCC(N)CC1)c1cccc(C)c1)cn2CC1CCCCC1.Cl.
What is the InChIKey of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
The InChIKey is RCPMTQXTNDOACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O2.ClH/c1-23-7-6-10-26(17-23)30(19-28(36)18-24-11-13-27(34)14-12-24)32-22-35(21-25-8-4-3-5-9-25)33-16-15-29(37-2)20-31(32)33;/h6-7,10,15-17,20,22,24-25,27,30H,3-5,8-9,11-14,18-19,21,34H2,1-2H3;1H.
What are the key properties of 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride?
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride has a molecular weight of 537.19 g/mol, XLogP of 7.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride is sourced from PubChem (CID 161334455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).