ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate

C31H32Cl2N2O6 — CID 142476900

IUPACethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Oc2cc(NC(C(=O)N3CCc4cc(OC)c(Cl)cc43)c3ccc(Cl)cc3)cc(OC)c2)C1
InChIInChI=1S/C31H32Cl2N2O6/c1-4-40-31(37)20-11-24(12-20)41-25-15-22(14-23(16-25)38-2)34-29(18-5-7-21(32)8-6-18)30(36)35-10-9-19-13-28(39-3)26(33)17-27(19)35/h5-8,13-17,20,24,29,34H,4,9-12H2,1-3H3
InChIKeyWEZPDZVOFYOWMI-UHFFFAOYSA-N
MW599.51 g/mol
LogP6.47
Rot. Bonds10

About ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate

ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate (PubChem CID 142476900) has the molecular formula C31H32Cl2N2O6 and a molecular weight of 599.51 g/mol. Its IUPAC name is ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate
PubChem CID142476900
Molecular FormulaC31H32Cl2N2O6
Molecular Weight599.51 g/mol
Exact Mass598.16
IUPAC Nameethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Oc2cc(NC(C(=O)N3CCc4cc(OC)c(Cl)cc43)c3ccc(Cl)cc3)cc(OC)c2)C1
InChIInChI=1S/C31H32Cl2N2O6/c1-4-40-31(37)20-11-24(12-20)41-25-15-22(14-23(16-25)38-2)34-29(18-5-7-21(32)8-6-18)30(36)35-10-9-19-13-28(39-3)26(33)17-27(19)35/h5-8,13-17,20,24,29,34H,4,9-12H2,1-3H3
InChIKeyWEZPDZVOFYOWMI-UHFFFAOYSA-N
XLogP6.47
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate with MolForge

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Related Compounds

lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;3-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;ethyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate;ethyl 3-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide
CID 167651526
2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 157262535
3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)
CID 167605935
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
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
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
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 158135044
4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476960
2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 131964289
lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide
CID 167680090
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 131964279
2-[3-[(3-acetylcyclobutyl)amino]-5-methoxyanilino]-2-(4-chlorophenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 167610813

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate (CID 142476900) is ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate is CCOC(=O)C1CC(Oc2cc(NC(C(=O)N3CCc4cc(OC)c(Cl)cc43)c3ccc(Cl)cc3)cc(OC)c2)C1.
What is the InChIKey of ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate?
The InChIKey is WEZPDZVOFYOWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O6/c1-4-40-31(37)20-11-24(12-20)41-25-15-22(14-23(16-25)38-2)34-29(18-5-7-21(32)8-6-18)30(36)35-10-9-19-13-28(39-3)26(33)17-27(19)35/h5-8,13-17,20,24,29,34H,4,9-12H2,1-3H3.
What are the key properties of ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate?
ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate has a molecular weight of 599.51 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 142476900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).