3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one

C31H34N2O — CID 3980086

IUPAC3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
SMILESCc1ccc(Cn2cc(C(CC(=O)N3CCCCC3)c3cccc(C)c3)c3ccccc32)cc1
InChIInChI=1S/C31H34N2O/c1-23-13-15-25(16-14-23)21-33-22-29(27-11-4-5-12-30(27)33)28(26-10-8-9-24(2)19-26)20-31(34)32-17-6-3-7-18-32/h4-5,8-16,19,22,28H,3,6-7,17-18,20-21H2,1-2H3
InChIKeyNXSYWXXTKUZBMK-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.84
Rot. Bonds6

About 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one

3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 3980086) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID3980086
Molecular FormulaC31H34N2O
Molecular Weight450.63 g/mol
Exact Mass450.27
IUPAC Name3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
SMILESCc1ccc(Cn2cc(C(CC(=O)N3CCCCC3)c3cccc(C)c3)c3ccccc32)cc1
InChIInChI=1S/C31H34N2O/c1-23-13-15-25(16-14-23)21-33-22-29(27-11-4-5-12-30(27)33)28(26-10-8-9-24(2)19-26)20-31(34)32-17-6-3-7-18-32/h4-5,8-16,19,22,28H,3,6-7,17-18,20-21H2,1-2H3
InChIKeyNXSYWXXTKUZBMK-UHFFFAOYSA-N
XLogP6.84
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 91634984
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
(3R)-N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 93114906
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
(3S)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)propanamide
CID 93114899
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 93012495
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
CID 83287566
(3R)-N-[(4-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92957100
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285405
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 98443665

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one (CID 3980086) is 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one is Cc1ccc(Cn2cc(C(CC(=O)N3CCCCC3)c3cccc(C)c3)c3ccccc32)cc1.
What is the InChIKey of 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is NXSYWXXTKUZBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O/c1-23-13-15-25(16-14-23)21-33-22-29(27-11-4-5-12-30(27)33)28(26-10-8-9-24(2)19-26)20-31(34)32-17-6-3-7-18-32/h4-5,8-16,19,22,28H,3,6-7,17-18,20-21H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one?
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 450.63 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 3980086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).