methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate

C31H30ClF3N2O6 — CID 175762934

IUPACmethyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(COc2cc(N[C@@H](C(=O)N3CCc4ccc(OC(F)(F)F)cc43)c3ccc(Cl)cc3)cc(OC)c2)C1
InChIInChI=1S/C31H30ClF3N2O6/c1-40-25-13-23(14-26(15-25)42-17-18-11-21(12-18)30(39)41-2)36-28(20-3-6-22(32)7-4-20)29(38)37-10-9-19-5-8-24(16-27(19)37)43-31(33,34)35/h3-8,13-16,18,21,28,36H,9-12,17H2,1-2H3/t18?,21?,28-/m1/s1
InChIKeyMLWSGBIFEINRNY-VRODJZLMSA-N
MW619.04 g/mol
LogP6.57
Rot. Bonds10

About methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate

methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 175762934) has the molecular formula C31H30ClF3N2O6 and a molecular weight of 619.04 g/mol. Its IUPAC name is methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID175762934
Molecular FormulaC31H30ClF3N2O6
Molecular Weight619.04 g/mol
Exact Mass618.17
IUPAC Namemethyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(COc2cc(N[C@@H](C(=O)N3CCc4ccc(OC(F)(F)F)cc43)c3ccc(Cl)cc3)cc(OC)c2)C1
InChIInChI=1S/C31H30ClF3N2O6/c1-40-25-13-23(14-26(15-25)42-17-18-11-21(12-18)30(39)41-2)36-28(20-3-6-22(32)7-4-20)29(38)37-10-9-19-5-8-24(16-27(19)37)43-31(33,34)35/h3-8,13-16,18,21,28,36H,9-12,17H2,1-2H3/t18?,21?,28-/m1/s1
InChIKeyMLWSGBIFEINRNY-VRODJZLMSA-N
XLogP6.57
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.04
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 135385498
methyl 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 142476869
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
(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
methyl 2-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]-2-fluorocyclopropane-1-carboxylate
CID 153408440
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-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 167610813
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-methyl (1R,2R)-2-[[3-[[1-(4-chloro-2-methylphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate
CID 158136935
methyl 2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate
CID 153408441
cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 150144185
3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid
CID 142476835

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate (CID 175762934) is methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate is COC(=O)C1CC(COc2cc(N[C@@H](C(=O)N3CCc4ccc(OC(F)(F)F)cc43)c3ccc(Cl)cc3)cc(OC)c2)C1.
What is the InChIKey of methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is MLWSGBIFEINRNY-VRODJZLMSA-N. The full InChI is InChI=1S/C31H30ClF3N2O6/c1-40-25-13-23(14-26(15-25)42-17-18-11-21(12-18)30(39)41-2)36-28(20-3-6-22(32)7-4-20)29(38)37-10-9-19-5-8-24(16-27(19)37)43-31(33,34)35/h3-8,13-16,18,21,28,36H,9-12,17H2,1-2H3/t18?,21?,28-/m1/s1.
What are the key properties of methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate?
methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 619.04 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 175762934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).