1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane

C32H45N3O — CID 160968186

IUPAC1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane
SMILESC.Cc1cccc(C(CC(=O)CC2CCC(N)CC2)c2cn(CC3CCNCC3)c3ccccc23)c1
InChIInChI=1S/C31H41N3O.CH4/c1-22-5-4-6-25(17-22)29(19-27(35)18-23-9-11-26(32)12-10-23)30-21-34(20-24-13-15-33-16-14-24)31-8-3-2-7-28(30)31;/h2-8,17,21,23-24,26,29,33H,9-16,18-20,32H2,1H3;1H4
InChIKeySXXBINXLSYKTLB-UHFFFAOYSA-N
MW487.73 g/mol
LogP6.58
Rot. Bonds8

About 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane

1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane (PubChem CID 160968186) has the molecular formula C32H45N3O and a molecular weight of 487.73 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane
PubChem CID160968186
Molecular FormulaC32H45N3O
Molecular Weight487.73 g/mol
Exact Mass487.36
IUPAC Name1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane
SMILESC.Cc1cccc(C(CC(=O)CC2CCC(N)CC2)c2cn(CC3CCNCC3)c3ccccc23)c1
InChIInChI=1S/C31H41N3O.CH4/c1-22-5-4-6-25(17-22)29(19-27(35)18-23-9-11-26(32)12-10-23)30-21-34(20-24-13-15-33-16-14-24)31-8-3-2-7-28(30)31;/h2-8,17,21,23-24,26,29,33H,9-16,18-20,32H2,1H3;1H4
InChIKeySXXBINXLSYKTLB-UHFFFAOYSA-N
XLogP6.58
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 162258923
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705
4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
CID 158951631
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)indol-3-yl]-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 158643781
1-(4-aminocyclohexyl)-4-[1-(1-cyclohexylethyl)indol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 158638323
1-[1-(2-cyclohexylethyl)indol-3-yl]-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one;hydrochloride
CID 161464168
1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
CID 158088466
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
1-[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]piperidin-4-amine;methane
CID 160945637
1-[4-(2-aminoethyl)piperidin-1-yl]-3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propan-1-one
CID 142579700

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane?
The IUPAC name of 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane (CID 160968186) is 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane.
What is the SMILES notation for 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane?
The canonical SMILES for 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane is C.Cc1cccc(C(CC(=O)CC2CCC(N)CC2)c2cn(CC3CCNCC3)c3ccccc23)c1.
What is the InChIKey of 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane?
The InChIKey is SXXBINXLSYKTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O.CH4/c1-22-5-4-6-25(17-22)29(19-27(35)18-23-9-11-26(32)12-10-23)30-21-34(20-24-13-15-33-16-14-24)31-8-3-2-7-28(30)31;/h2-8,17,21,23-24,26,29,33H,9-16,18-20,32H2,1H3;1H4.
What are the key properties of 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane?
1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane has a molecular weight of 487.73 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane is sourced from PubChem (CID 160968186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).