(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C31H35ClN4O8S — CID 69300129

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)N2C(=O)C(c3cc(C)cnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1OC
InChIInChI=1S/C31H35ClN4O8S/c1-17-12-21(28(44-7)33-15-17)31(35-16-19(37)14-23(35)29(38)34(2)3)20-13-18(32)8-9-22(20)36(30(31)39)45(40)25-11-10-24(41-4)26(42-5)27(25)43-6/h8-13,15,19,23,37H,14,16H2,1-7H3/t19-,23+,31?,45?/m1/s1
InChIKeyKWPNJVWLVCLOTP-SZMBDGPRSA-N
MW659.16 g/mol
LogP2.91
Rot. Bonds9

About (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 69300129) has the molecular formula C31H35ClN4O8S and a molecular weight of 659.16 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID69300129
Molecular FormulaC31H35ClN4O8S
Molecular Weight659.16 g/mol
Exact Mass658.19
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)N2C(=O)C(c3cc(C)cnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1OC
InChIInChI=1S/C31H35ClN4O8S/c1-17-12-21(28(44-7)33-15-17)31(35-16-19(37)14-23(35)29(38)34(2)3)20-13-18(32)8-9-22(20)36(30(31)39)45(40)25-11-10-24(41-4)26(42-5)27(25)43-6/h8-13,15,19,23,37H,14,16H2,1-7H3/t19-,23+,31?,45?/m1/s1
InChIKeyKWPNJVWLVCLOTP-SZMBDGPRSA-N
XLogP2.91
TPSA130.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 69300129) is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)N2C(=O)C(c3cc(C)cnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1OC.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is KWPNJVWLVCLOTP-SZMBDGPRSA-N. The full InChI is InChI=1S/C31H35ClN4O8S/c1-17-12-21(28(44-7)33-15-17)31(35-16-19(37)14-23(35)29(38)34(2)3)20-13-18(32)8-9-22(20)36(30(31)39)45(40)25-11-10-24(41-4)26(42-5)27(25)43-6/h8-13,15,19,23,37H,14,16H2,1-7H3/t19-,23+,31?,45?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 659.16 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methyl-3-pyridinyl)-2-oxo-1-(2,3,4-trimethoxyphenyl)sulfinylindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 69300129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).