2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

C27H29ClN2O4 — CID 157262535

IUPAC2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)N2CCc3cc(C)c(C)cc32)c2ccc(Cl)cc2)cc(OCCO)c1
InChIInChI=1S/C27H29ClN2O4/c1-17-12-20-8-9-30(25(20)13-18(17)2)27(32)26(19-4-6-21(28)7-5-19)29-22-14-23(33-3)16-24(15-22)34-11-10-31/h4-7,12-16,26,29,31H,8-11H2,1-3H3
InChIKeyAXPXGSJKMKTPRG-UHFFFAOYSA-N
MW480.99 g/mol
LogP5.08
Rot. Bonds8

About 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (PubChem CID 157262535) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
PubChem CID157262535
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)N2CCc3cc(C)c(C)cc32)c2ccc(Cl)cc2)cc(OCCO)c1
InChIInChI=1S/C27H29ClN2O4/c1-17-12-20-8-9-30(25(20)13-18(17)2)27(32)26(19-4-6-21(28)7-5-19)29-22-14-23(33-3)16-24(15-22)34-11-10-31/h4-7,12-16,26,29,31H,8-11H2,1-3H3
InChIKeyAXPXGSJKMKTPRG-UHFFFAOYSA-N
XLogP5.08
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 158135044
2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 131964289
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 131964279
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 131964266
4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen
CID 167555586
(2R)-2-(4-chloro-2-fluorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175715763
(2R)-2-(4-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175715816
4-[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476960
4-[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 172872934
4-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
CID 142476979
5-[3-[[1-(4-chlorophenyl)-2-[4-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]pentan-2-one
CID 159818561
tert-butyl 4-[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(pentafluoro-λ6-sulfanyl)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]butanoate
CID 146654756

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (CID 157262535) is 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is COc1cc(NC(C(=O)N2CCc3cc(C)c(C)cc32)c2ccc(Cl)cc2)cc(OCCO)c1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The InChIKey is AXPXGSJKMKTPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-17-12-20-8-9-30(25(20)13-18(17)2)27(32)26(19-4-6-21(28)7-5-19)29-22-14-23(33-3)16-24(15-22)34-11-10-31/h4-7,12-16,26,29,31H,8-11H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone has a molecular weight of 480.99 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(5,6-dimethyl-2,3-dihydroindol-1-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is sourced from PubChem (CID 157262535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).