5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one

C33H31ClN4O6S — CID 68907137

IUPAC5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@@H]4CN(c5ccncc5)C[C@H]43)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C33H31ClN4O6S/c1-42-24-9-11-31(30(17-24)44-3)45(40,41)38-27-10-8-22(34)16-26(27)33(32(38)39,25-6-4-5-7-29(25)43-2)37-19-21-18-36(20-28(21)37)23-12-14-35-15-13-23/h4-17,21,28H,18-20H2,1-3H3/t21-,28+,33?/m0/s1
InChIKeyNIZULOVCKUFWKY-LKJKUGFBSA-N
MW647.15 g/mol
LogP4.56
Rot. Bonds8

About 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one

5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one (PubChem CID 68907137) has the molecular formula C33H31ClN4O6S and a molecular weight of 647.15 g/mol. Its IUPAC name is 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one.

Molecular Properties

Compound Name5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one
PubChem CID68907137
Molecular FormulaC33H31ClN4O6S
Molecular Weight647.15 g/mol
Exact Mass646.17
IUPAC Name5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@@H]4CN(c5ccncc5)C[C@H]43)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C33H31ClN4O6S/c1-42-24-9-11-31(30(17-24)44-3)45(40,41)38-27-10-8-22(34)16-26(27)33(32(38)39,25-6-4-5-7-29(25)43-2)37-19-21-18-36(20-28(21)37)23-12-14-35-15-13-23/h4-17,21,28H,18-20H2,1-3H3/t21-,28+,33?/m0/s1
InChIKeyNIZULOVCKUFWKY-LKJKUGFBSA-N
XLogP4.56
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.15
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate
CID 10484865
2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid
CID 69412386
5-chloro-1-(4-chlorophenyl)sulfonyl-3-(2-methoxyphenyl)-3-(4-pyridin-4-ylpiperazin-1-yl)indol-2-one
CID 68907053
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-[(3R)-5,6-dichloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 11707324
(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 67043832
(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
1-[(3S)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-N,N-dimethylpiperazine-2-carboxamide
CID 67043997
2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide
CID 139979234
(2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867805
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-[(1S,4S)-5-pyridin-4-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]indole-5-carbonitrile
CID 68906062
(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 67428038

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one?
The IUPAC name of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one (CID 68907137) is 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one.
What is the SMILES notation for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one?
The canonical SMILES for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@@H]4CN(c5ccncc5)C[C@H]43)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one?
The InChIKey is NIZULOVCKUFWKY-LKJKUGFBSA-N. The full InChI is InChI=1S/C33H31ClN4O6S/c1-42-24-9-11-31(30(17-24)44-3)45(40,41)38-27-10-8-22(34)16-26(27)33(32(38)39,25-6-4-5-7-29(25)43-2)37-19-21-18-36(20-28(21)37)23-12-14-35-15-13-23/h4-17,21,28H,18-20H2,1-3H3/t21-,28+,33?/m0/s1.
What are the key properties of 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one?
5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one has a molecular weight of 647.15 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-3-[(1S,5S)-3-pyridin-4-yl-3,6-diazabicyclo[3.2.0]heptan-6-yl]indol-2-one is sourced from PubChem (CID 68907137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).