(2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

C35H41ClN4O7S — CID 54581529

IUPAC(2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C35H41ClN4O7S/c1-37(2)33(41)29-9-8-18-39(29)35(27-19-23(10-14-30(27)46-4)22-38-16-6-7-17-38)26-20-24(36)11-13-28(26)40(34(35)42)48(43,44)32-15-12-25(45-3)21-31(32)47-5/h10-15,19-21,29H,6-9,16-18,22H2,1-5H3/t29-,35+/m0/s1
InChIKeyOSJMAQIACACGDU-WHMAPKLYSA-N
MW697.25 g/mol
LogP4.49
Rot. Bonds10

About (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 54581529) has the molecular formula C35H41ClN4O7S and a molecular weight of 697.25 g/mol. Its IUPAC name is (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID54581529
Molecular FormulaC35H41ClN4O7S
Molecular Weight697.25 g/mol
Exact Mass696.24
IUPAC Name(2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C35H41ClN4O7S/c1-37(2)33(41)29-9-8-18-39(29)35(27-19-23(10-14-30(27)46-4)22-38-16-6-7-17-38)26-20-24(36)11-13-28(26)40(34(35)42)48(43,44)32-15-12-25(45-3)21-31(32)47-5/h10-15,19-21,29H,6-9,16-18,22H2,1-5H3/t29-,35+/m0/s1
InChIKeyOSJMAQIACACGDU-WHMAPKLYSA-N
XLogP4.49
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 54581529) is (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cc(CN4CCCC4)ccc3OC)(N3CCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OSJMAQIACACGDU-WHMAPKLYSA-N. The full InChI is InChI=1S/C35H41ClN4O7S/c1-37(2)33(41)29-9-8-18-39(29)35(27-19-23(10-14-30(27)46-4)22-38-16-6-7-17-38)26-20-24(36)11-13-28(26)40(34(35)42)48(43,44)32-15-12-25(45-3)21-31(32)47-5/h10-15,19-21,29H,6-9,16-18,22H2,1-5H3/t29-,35+/m0/s1.
What are the key properties of (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 697.25 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54581529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).