3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide

C31H33FN2O4S — CID 156877126

IUPAC3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C(=O)NS(C)(=O)=O)C3)c3cc(OCc4ccccc4)ccc32)ccc1F
InChIInChI=1S/C31H33FN2O4S/c1-19(2)30-29(22-15-23(16-22)31(35)33-39(4,36)37)26-17-25(38-18-21-8-6-5-7-9-21)11-13-28(26)34(30)24-10-12-27(32)20(3)14-24/h5-14,17,19,22-23H,15-16,18H2,1-4H3,(H,33,35)
InChIKeyXLPVHRLKAFVACX-UHFFFAOYSA-N
MW548.68 g/mol
LogP6.35
Rot. Bonds8

About 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide

3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide (PubChem CID 156877126) has the molecular formula C31H33FN2O4S and a molecular weight of 548.68 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide
PubChem CID156877126
Molecular FormulaC31H33FN2O4S
Molecular Weight548.68 g/mol
Exact Mass548.21
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C(=O)NS(C)(=O)=O)C3)c3cc(OCc4ccccc4)ccc32)ccc1F
InChIInChI=1S/C31H33FN2O4S/c1-19(2)30-29(22-15-23(16-22)31(35)33-39(4,36)37)26-17-25(38-18-21-8-6-5-7-9-21)11-13-28(26)34(30)24-10-12-27(32)20(3)14-24/h5-14,17,19,22-23H,15-16,18H2,1-4H3,(H,33,35)
InChIKeyXLPVHRLKAFVACX-UHFFFAOYSA-N
XLogP6.35
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate
CID 156877550
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
CID 156877433
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid
CID 156877545
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
1-(4-fluoro-3-methylphenyl)-3-[3-(hydroxymethyl)cyclobutyl]-2-propan-2-ylindol-5-ol
CID 156877324
methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
CID 156877226
4-fluoro-1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindole
CID 156877587
3-[3-(2,3-dihydro-1H-tetrazol-5-yl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-5-ol
CID 166779795
5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900
2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile
CID 169303399
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol
CID 166782511

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide (CID 156877126) is 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide is Cc1cc(-n2c(C(C)C)c(C3CC(C(=O)NS(C)(=O)=O)C3)c3cc(OCc4ccccc4)ccc32)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide?
The InChIKey is XLPVHRLKAFVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4S/c1-19(2)30-29(22-15-23(16-22)31(35)33-39(4,36)37)26-17-25(38-18-21-8-6-5-7-9-21)11-13-28(26)34(30)24-10-12-27(32)20(3)14-24/h5-14,17,19,22-23H,15-16,18H2,1-4H3,(H,33,35).
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide?
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide has a molecular weight of 548.68 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 156877126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).