ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate

C33H35FN2O3 — CID 93114889

IUPACethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@@H](c2ccc(F)cc2)c2cn(Cc3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C33H35FN2O3/c1-3-39-33(38)26-16-18-35(19-17-26)32(37)20-29(25-12-14-27(34)15-13-25)30-22-36(31-7-5-4-6-28(30)31)21-24-10-8-23(2)9-11-24/h4-15,22,26,29H,3,16-21H2,1-2H3/t29-/m0/s1
InChIKeyWVFGAAGSKNTRGS-LJAQVGFWSA-N
MW526.65 g/mol
LogP6.46
Rot. Bonds8

About ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate

ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 93114889) has the molecular formula C33H35FN2O3 and a molecular weight of 526.65 g/mol. Its IUPAC name is ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
PubChem CID93114889
Molecular FormulaC33H35FN2O3
Molecular Weight526.65 g/mol
Exact Mass526.26
IUPAC Nameethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C[C@@H](c2ccc(F)cc2)c2cn(Cc3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C33H35FN2O3/c1-3-39-33(38)26-16-18-35(19-17-26)32(37)20-29(25-12-14-27(34)15-13-25)30-22-36(31-7-5-4-6-28(30)31)21-24-10-8-23(2)9-11-24/h4-15,22,26,29H,3,16-21H2,1-2H3/t29-/m0/s1
InChIKeyWVFGAAGSKNTRGS-LJAQVGFWSA-N
XLogP6.46
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 93114895
(3R)-3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93110563
ethyl 1-[3-(1-methylindol-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 42774746
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 93299379
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-phenylpropan-1-one
CID 42774287
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
ethyl 1-[3-(2-fluorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 45234120
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
ethyl 1-[3-(1-methylindol-3-yl)-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 24717643
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-thiophen-3-ylpropan-1-one
CID 42664832

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate (CID 93114889) is ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C[C@@H](c2ccc(F)cc2)c2cn(Cc3ccc(C)cc3)c3ccccc23)CC1.
What is the InChIKey of ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate?
The InChIKey is WVFGAAGSKNTRGS-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35FN2O3/c1-3-39-33(38)26-16-18-35(19-17-26)32(37)20-29(25-12-14-27(34)15-13-25)30-22-36(31-7-5-4-6-28(30)31)21-24-10-8-23(2)9-11-24/h4-15,22,26,29H,3,16-21H2,1-2H3/t29-/m0/s1.
What are the key properties of ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 526.65 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 93114889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).