(2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid

C31H30ClF3N2O7 — CID 178030504

IUPAC(2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid
SMILESCOc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC[C@H](OC)C(=O)O)c1
InChIInChI=1S/C31H30ClF3N2O7/c1-41-22-13-20(14-23(15-22)43-12-9-26(42-2)29(39)40)36-27(18-3-5-19(32)6-4-18)28(38)37-17-30(10-11-30)24-8-7-21(16-25(24)37)44-31(33,34)35/h3-8,13-16,26-27,36H,9-12,17H2,1-2H3,(H,39,40)/t26-,27?/m0/s1
InChIKeyLKMJSSSUIPHVGC-QBHOUYDASA-N
MW635.04 g/mol
LogP6.35
Rot. Bonds12

About (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid

(2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid (PubChem CID 178030504) has the molecular formula C31H30ClF3N2O7 and a molecular weight of 635.04 g/mol. Its IUPAC name is (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid
PubChem CID178030504
Molecular FormulaC31H30ClF3N2O7
Molecular Weight635.04 g/mol
Exact Mass634.17
IUPAC Name(2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid
SMILESCOc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC[C@H](OC)C(=O)O)c1
InChIInChI=1S/C31H30ClF3N2O7/c1-41-22-13-20(14-23(15-22)43-12-9-26(42-2)29(39)40)36-27(18-3-5-19(32)6-4-18)28(38)37-17-30(10-11-30)24-8-7-21(16-25(24)37)44-31(33,34)35/h3-8,13-16,26-27,36H,9-12,17H2,1-2H3,(H,39,40)/t26-,27?/m0/s1
InChIKeyLKMJSSSUIPHVGC-QBHOUYDASA-N
XLogP6.35
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.04
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid with MolForge

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Related Compounds

3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanenitrile
CID 178030532
2-[3-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid
CID 178030515
2-(4-chlorophenyl)-2-[3-(1-hydroxy-2-methylpropan-2-yl)oxy-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 178030517
4-[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 172872934
2-(4-chlorophenyl)-2-[3-[(E)-N-(1-hydroxy-2-methylpropan-2-yl)oxy-C-methylcarbonimidoyl]-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 172625864
2-[3-[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]propanoylamino]acetic acid
CID 178030511
4-[3-[[1-(4-chlorophenyl)-2-oxo-2-spiro[2H-indole-3,1'-cyclopropane]-1-ylethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 178030565
2-[(E)-1-[3-[[1-(4-chlorophenyl)-2-[6-(difluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]-2-oxoethyl]amino]-5-methoxyphenyl]ethylideneamino]oxy-2-methylpropanoic acid
CID 172625711
cis-(1S,2R)-2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylic acid
CID 142476786
cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 162370707
2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 178030524
(3R)-3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutene-1-carboxylic acid
CID 154620363

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid?
The IUPAC name of (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid (CID 178030504) is (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid.
What is the SMILES notation for (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid?
The canonical SMILES for (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid is COc1cc(NC(C(=O)N2CC3(CC3)c3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC[C@H](OC)C(=O)O)c1.
What is the InChIKey of (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid?
The InChIKey is LKMJSSSUIPHVGC-QBHOUYDASA-N. The full InChI is InChI=1S/C31H30ClF3N2O7/c1-41-22-13-20(14-23(15-22)43-12-9-26(42-2)29(39)40)36-27(18-3-5-19(32)6-4-18)28(38)37-17-30(10-11-30)24-8-7-21(16-25(24)37)44-31(33,34)35/h3-8,13-16,26-27,36H,9-12,17H2,1-2H3,(H,39,40)/t26-,27?/m0/s1.
What are the key properties of (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid?
(2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid has a molecular weight of 635.04 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethyl]amino]-5-methoxyphenoxy]-2-methoxybutanoic acid is sourced from PubChem (CID 178030504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).