(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

C28H25ClN4O6S — CID 54585430

IUPAC(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H25ClN4O6S/c1-37-19-8-10-20(11-9-19)40(35,36)33-23-12-7-18(29)17-22(23)28(27(33)34,21-5-3-13-30-25(21)38-2)32-15-4-6-24(32)26-31-14-16-39-26/h3,5,7-14,16-17,24H,4,6,15H2,1-2H3/t24-,28-/m0/s1
InChIKeyNCSCKPXPEIUAQN-CUBQBAPOSA-N
MW581.05 g/mol
LogP4.56
Rot. Bonds7

About (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one

(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 54585430) has the molecular formula C28H25ClN4O6S and a molecular weight of 581.05 g/mol. Its IUPAC name is (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
PubChem CID54585430
Molecular FormulaC28H25ClN4O6S
Molecular Weight581.05 g/mol
Exact Mass580.12
IUPAC Name(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H25ClN4O6S/c1-37-19-8-10-20(11-9-19)40(35,36)33-23-12-7-18(29)17-22(23)28(27(33)34,21-5-3-13-30-25(21)38-2)32-15-4-6-24(32)26-31-14-16-39-26/h3,5,7-14,16-17,24H,4,6,15H2,1-2H3/t24-,28-/m0/s1
InChIKeyNCSCKPXPEIUAQN-CUBQBAPOSA-N
XLogP4.56
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The IUPAC name of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 54585430) is (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.
What is the SMILES notation for (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The canonical SMILES for (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The InChIKey is NCSCKPXPEIUAQN-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H25ClN4O6S/c1-37-19-8-10-20(11-9-19)40(35,36)33-23-12-7-18(29)17-22(23)28(27(33)34,21-5-3-13-30-25(21)38-2)32-15-4-6-24(32)26-31-14-16-39-26/h3,5,7-14,16-17,24H,4,6,15H2,1-2H3/t24-,28-/m0/s1.
What are the key properties of (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 581.05 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 54585430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).