(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one

C31H29ClN4O6S — CID 54581531

IUPAC(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3ccccn3)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C31H29ClN4O6S/c1-40-21-12-14-28(27(19-21)41-2)43(38,39)36-25-13-11-20(32)18-23(25)31(30(36)37,22-8-6-16-34-29(22)42-3)35-17-7-10-26(35)24-9-4-5-15-33-24/h4-6,8-9,11-16,18-19,26H,7,10,17H2,1-3H3/t26?,31-/m0/s1
InChIKeyOWRASIZNHNCSKC-VXPBITRUSA-N
MW621.12 g/mol
LogP4.97
Rot. Bonds8

About (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one

(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one (PubChem CID 54581531) has the molecular formula C31H29ClN4O6S and a molecular weight of 621.12 g/mol. Its IUPAC name is (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one
PubChem CID54581531
Molecular FormulaC31H29ClN4O6S
Molecular Weight621.12 g/mol
Exact Mass620.15
IUPAC Name(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3ccccn3)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C31H29ClN4O6S/c1-40-21-12-14-28(27(19-21)41-2)43(38,39)36-25-13-11-20(32)18-23(25)31(30(36)37,22-8-6-16-34-29(22)42-3)35-17-7-10-26(35)24-9-4-5-15-33-24/h4-6,8-9,11-16,18-19,26H,7,10,17H2,1-3H3/t26?,31-/m0/s1
InChIKeyOWRASIZNHNCSKC-VXPBITRUSA-N
XLogP4.97
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.12
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 68905061
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CID 87452314
CID 87452314
CID 54581528
CID 54581528
CID 54581532
CID 54581532
CID 54583496
CID 54583496
CID 54584476
CID 54584476
CID 54584477
CID 54584477
CID 54585429
CID 54585429
CID 54585430
CID 54585430
CID 54586390
CID 54586390
CID 145980069
CID 145980069

Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one?
The IUPAC name of (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one (CID 54581531) is (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one.
What is the SMILES notation for (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one?
The canonical SMILES for (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCCC3c3ccccn3)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one?
The InChIKey is OWRASIZNHNCSKC-VXPBITRUSA-N. The full InChI is InChI=1S/C31H29ClN4O6S/c1-40-21-12-14-28(27(19-21)41-2)43(38,39)36-25-13-11-20(32)18-23(25)31(30(36)37,22-8-6-16-34-29(22)42-3)35-17-7-10-26(35)24-9-4-5-15-33-24/h4-6,8-9,11-16,18-19,26H,7,10,17H2,1-3H3/t26?,31-/m0/s1.
What are the key properties of (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one?
(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one has a molecular weight of 621.12 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-(2-pyridin-2-ylpyrrolidin-1-yl)indol-2-one is sourced from PubChem (CID 54581531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).