(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C31H33FN2O — CID 93114895

IUPAC(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(Cn2cc([C@@H](CC(=O)N3CCC(C)CC3)c3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H33FN2O/c1-22-7-9-24(10-8-22)20-34-21-29(27-5-3-4-6-30(27)34)28(25-11-13-26(32)14-12-25)19-31(35)33-17-15-23(2)16-18-33/h3-14,21,23,28H,15-20H2,1-2H3/t28-/m0/s1
InChIKeyWSYVGYSCGOLOBZ-NDEPHWFRSA-N
MW468.62 g/mol
LogP6.92
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 93114895) has the molecular formula C31H33FN2O and a molecular weight of 468.62 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID93114895
Molecular FormulaC31H33FN2O
Molecular Weight468.62 g/mol
Exact Mass468.26
IUPAC Name(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCc1ccc(Cn2cc([C@@H](CC(=O)N3CCC(C)CC3)c3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C31H33FN2O/c1-22-7-9-24(10-8-22)20-34-21-29(27-5-3-4-6-30(27)34)28(25-11-13-26(32)14-12-25)19-31(35)33-17-15-23(2)16-18-33/h3-14,21,23,28H,15-20H2,1-2H3/t28-/m0/s1
InChIKeyWSYVGYSCGOLOBZ-NDEPHWFRSA-N
XLogP6.92
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
CID 93114889
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 93299379
3-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propan-1-one
CID 83287566
3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086
3-(2-fluoro-5-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 91634984
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 92917262
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-pentylpropanamide
CID 93002169
3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 3880798
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)propan-1-one
CID 4273313

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 93114895) is (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is Cc1ccc(Cn2cc([C@@H](CC(=O)N3CCC(C)CC3)c3ccc(F)cc3)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is WSYVGYSCGOLOBZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33FN2O/c1-22-7-9-24(10-8-22)20-34-21-29(27-5-3-4-6-30(27)34)28(25-11-13-26(32)14-12-25)19-31(35)33-17-15-23(2)16-18-33/h3-14,21,23,28H,15-20H2,1-2H3/t28-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?
(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 468.62 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 93114895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).