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

C34H39ClN4O6S — CID 54581530

IUPAC(2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C34H39ClN4O6S/c1-36(2)32(40)30-8-7-19-38(30)34(28-20-23(9-16-31(28)45-4)22-37-17-5-6-18-37)27-21-24(35)10-15-29(27)39(33(34)41)46(42,43)26-13-11-25(44-3)12-14-26/h9-16,20-21,30H,5-8,17-19,22H2,1-4H3/t30-,34+/m0/s1
InChIKeyXFYAWJKXDPURTA-BFGHFXMOSA-N
MW667.23 g/mol
LogP4.48
Rot. Bonds9

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

(2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 54581530) has the molecular formula C34H39ClN4O6S and a molecular weight of 667.23 g/mol. Its IUPAC name is (2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID54581530
Molecular FormulaC34H39ClN4O6S
Molecular Weight667.23 g/mol
Exact Mass666.23
IUPAC Name(2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)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)cc1
InChIInChI=1S/C34H39ClN4O6S/c1-36(2)32(40)30-8-7-19-38(30)34(28-20-23(9-16-31(28)45-4)22-37-17-5-6-18-37)27-21-24(35)10-15-29(27)39(33(34)41)46(42,43)26-13-11-25(44-3)12-14-26/h9-16,20-21,30H,5-8,17-19,22H2,1-4H3/t30-,34+/m0/s1
InChIKeyXFYAWJKXDPURTA-BFGHFXMOSA-N
XLogP4.48
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)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-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 54581530) is (2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)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)cc1.
What is the InChIKey of (2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is XFYAWJKXDPURTA-BFGHFXMOSA-N. The full InChI is InChI=1S/C34H39ClN4O6S/c1-36(2)32(40)30-8-7-19-38(30)34(28-20-23(9-16-31(28)45-4)22-37-17-5-6-18-37)27-21-24(35)10-15-29(27)39(33(34)41)46(42,43)26-13-11-25(44-3)12-14-26/h9-16,20-21,30H,5-8,17-19,22H2,1-4H3/t30-,34+/m0/s1.
What are the key properties of (2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 667.23 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).