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

C32H33ClN4O6S — CID 54581533

IUPAC(3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN(C)C)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C32H33ClN4O6S/c1-35(2)20-21-7-14-29(42-4)26(18-21)32(36-16-5-6-28(36)30-34-15-17-43-30)25-19-22(33)8-13-27(25)37(31(32)38)44(39,40)24-11-9-23(41-3)10-12-24/h7-15,17-19,28H,5-6,16,20H2,1-4H3/t28-,32+/m0/s1
InChIKeyOAIPTJXKMLWSCX-GMCHKSTQSA-N
MW637.16 g/mol
LogP5.22
Rot. Bonds9

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

(3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (PubChem CID 54581533) has the molecular formula C32H33ClN4O6S and a molecular weight of 637.16 g/mol. Its IUPAC name is (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
PubChem CID54581533
Molecular FormulaC32H33ClN4O6S
Molecular Weight637.16 g/mol
Exact Mass636.18
IUPAC Name(3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN(C)C)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C32H33ClN4O6S/c1-35(2)20-21-7-14-29(42-4)26(18-21)32(36-16-5-6-28(36)30-34-15-17-43-30)25-19-22(33)8-13-27(25)37(31(32)38)44(39,40)24-11-9-23(41-3)10-12-24/h7-15,17-19,28H,5-6,16,20H2,1-4H3/t28-,32+/m0/s1
InChIKeyOAIPTJXKMLWSCX-GMCHKSTQSA-N
XLogP5.22
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The IUPAC name of (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one (CID 54581533) is (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one.
What is the SMILES notation for (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The canonical SMILES for (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN(C)C)ccc3OC)(N3CCC[C@H]3c3ncco3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
The InChIKey is OAIPTJXKMLWSCX-GMCHKSTQSA-N. The full InChI is InChI=1S/C32H33ClN4O6S/c1-35(2)20-21-7-14-29(42-4)26(18-21)32(36-16-5-6-28(36)30-34-15-17-43-30)25-19-22(33)8-13-27(25)37(31(32)38)44(39,40)24-11-9-23(41-3)10-12-24/h7-15,17-19,28H,5-6,16,20H2,1-4H3/t28-,32+/m0/s1.
What are the key properties of (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one?
(3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one has a molecular weight of 637.16 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-3-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]indol-2-one is sourced from PubChem (CID 54581533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).