5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride

C33H45ClN2O — CID 158883705

IUPAC5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CCC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccccc23)c1.Cl
InChIInChI=1S/C33H44N2O.ClH/c1-24-8-7-11-27(20-24)31(21-29(36)19-16-25-14-17-28(34)18-15-25)32-23-35(22-26-9-3-2-4-10-26)33-13-6-5-12-30(32)33;/h5-8,11-13,20,23,25-26,28,31H,2-4,9-10,14-19,21-22,34H2,1H3;1H
InChIKeyDZRGRVKGGIIFNF-UHFFFAOYSA-N
MW521.19 g/mol
LogP8.34
Rot. Bonds9

About 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride

5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride (PubChem CID 158883705) has the molecular formula C33H45ClN2O and a molecular weight of 521.19 g/mol. Its IUPAC name is 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride.

Molecular Properties

Compound Name5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
PubChem CID158883705
Molecular FormulaC33H45ClN2O
Molecular Weight521.19 g/mol
Exact Mass520.32
IUPAC Name5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CCC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccccc23)c1.Cl
InChIInChI=1S/C33H44N2O.ClH/c1-24-8-7-11-27(20-24)31(21-29(36)19-16-25-14-17-28(34)18-15-25)32-23-35(22-26-9-3-2-4-10-26)33-13-6-5-12-30(32)33;/h5-8,11-13,20,23,25-26,28,31H,2-4,9-10,14-19,21-22,34H2,1H3;1H
InChIKeyDZRGRVKGGIIFNF-UHFFFAOYSA-N
XLogP8.34
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.19
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride with MolForge

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Related Compounds

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)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455
1-[4-(2-aminoethyl)piperidin-1-yl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-one
CID 142579700
1-[1-(2-cyclohexylethyl)indol-3-yl]-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one;hydrochloride
CID 161464168
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 158643781
1-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine;methane
CID 160945637
1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 158638323
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
4-[[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanoyl]amino]-N-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 166691488
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
CID 158088466

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride?
The IUPAC name of 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride (CID 158883705) is 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride.
What is the SMILES notation for 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride?
The canonical SMILES for 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride is Cc1cccc(C(CC(=O)CCC2CCC(N)CC2)c2cn(CC3CCCCC3)c3ccccc23)c1.Cl.
What is the InChIKey of 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride?
The InChIKey is DZRGRVKGGIIFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O.ClH/c1-24-8-7-11-27(20-24)31(21-29(36)19-16-25-14-17-28(34)18-15-25)32-23-35(22-26-9-3-2-4-10-26)33-13-6-5-12-30(32)33;/h5-8,11-13,20,23,25-26,28,31H,2-4,9-10,14-19,21-22,34H2,1H3;1H.
What are the key properties of 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride?
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride has a molecular weight of 521.19 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride is sourced from PubChem (CID 158883705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).