(2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C30H32ClN3O8S — CID 46887445

IUPAC(2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1[C@@]1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(O[11CH3])cc2OC)c2ccc(Cl)cc21
InChIInChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1/i3-1
InChIKeyNJXZWIIMWNEOGJ-BHWIVFNJSA-N
MW629.12 g/mol
LogP2.87
Rot. Bonds8

About (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 46887445) has the molecular formula C30H32ClN3O8S and a molecular weight of 629.12 g/mol. Its IUPAC name is (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID46887445
Molecular FormulaC30H32ClN3O8S
Molecular Weight629.12 g/mol
Exact Mass628.17
IUPAC Name(2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1[C@@]1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(O[11CH3])cc2OC)c2ccc(Cl)cc21
InChIInChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1/i3-1
InChIKeyNJXZWIIMWNEOGJ-BHWIVFNJSA-N
XLogP2.87
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.12
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 46887445) is (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccccc1[C@@]1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(O[11CH3])cc2OC)c2ccc(Cl)cc21.
What is the InChIKey of (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is NJXZWIIMWNEOGJ-BHWIVFNJSA-N. The full InChI is InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1/i3-1.
What are the key properties of (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 629.12 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3R)-5-chloro-1-(2-methoxy-4-(111C)methoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).