5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one

C32H34ClF3N4O7S2 — CID 143268359

IUPAC5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(CC(=O)N3CCN(c4nccs4)CC3)([C@@H]3CCCCC3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C32H34ClF3N4O7S2/c1-45-21-8-10-27(26(18-21)47-32(34,35)36)49(43,44)40-24-9-7-20(33)17-23(24)31(29(40)42,22-5-3-4-6-25(22)46-2)19-28(41)38-12-14-39(15-13-38)30-37-11-16-48-30/h7-11,16-18,22,25H,3-6,12-15,19H2,1-2H3/t22-,25?,31?/m1/s1
InChIKeyDMNHIHYVYJWTGQ-AQQOEPMSSA-N
MW743.23 g/mol
LogP5.62
Rot. Bonds9

About 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one

5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one (PubChem CID 143268359) has the molecular formula C32H34ClF3N4O7S2 and a molecular weight of 743.23 g/mol. Its IUPAC name is 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one
PubChem CID143268359
Molecular FormulaC32H34ClF3N4O7S2
Molecular Weight743.23 g/mol
Exact Mass742.15
IUPAC Name5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(CC(=O)N3CCN(c4nccs4)CC3)([C@@H]3CCCCC3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C32H34ClF3N4O7S2/c1-45-21-8-10-27(26(18-21)47-32(34,35)36)49(43,44)40-24-9-7-20(33)17-23(24)31(29(40)42,22-5-3-4-6-25(22)46-2)19-28(41)38-12-14-39(15-13-38)30-37-11-16-48-30/h7-11,16-18,22,25H,3-6,12-15,19H2,1-2H3/t22-,25?,31?/m1/s1
InChIKeyDMNHIHYVYJWTGQ-AQQOEPMSSA-N
XLogP5.62
TPSA118.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.23
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-4-(1-pyrazin-2-ylpiperidin-4-yl)butyl]indol-2-one
CID 143268356
(2S)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 59867793
(2S)-2-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]oxypropanoic acid
CID 67430502
2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylacetamide
CID 59867898
5-chloro-3-(2-methoxyphenyl)-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]-1H-indol-2-one
CID 67430051
(2S,4R)-1-[5-chloro-3-(5-chloro-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87396834
(2S,4R)-1-[5-chloro-3-(5-chloro-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867878
5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]indol-2-one
CID 51034882
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87396770
(2S,4R)-1-[5-chloro-3-(2,6-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87396659
(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylpropanamide
CID 59867781
(2R)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylpropanamide
CID 59867803

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one?
The IUPAC name of 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one (CID 143268359) is 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one.
What is the SMILES notation for 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one?
The canonical SMILES for 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(CC(=O)N3CCN(c4nccs4)CC3)([C@@H]3CCCCC3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.
What is the InChIKey of 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one?
The InChIKey is DMNHIHYVYJWTGQ-AQQOEPMSSA-N. The full InChI is InChI=1S/C32H34ClF3N4O7S2/c1-45-21-8-10-27(26(18-21)47-32(34,35)36)49(43,44)40-24-9-7-20(33)17-23(24)31(29(40)42,22-5-3-4-6-25(22)46-2)19-28(41)38-12-14-39(15-13-38)30-37-11-16-48-30/h7-11,16-18,22,25H,3-6,12-15,19H2,1-2H3/t22-,25?,31?/m1/s1.
What are the key properties of 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one?
5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one has a molecular weight of 743.23 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(1S)-2-methoxycyclohexyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]indol-2-one is sourced from PubChem (CID 143268359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).