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

C34H36ClN5O6S — CID 140538273

IUPAC1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc(CN2CCOCC2)ccc1[C@]1(N2CCCC2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(C#N)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C34H36ClN5O6S/c1-37(2)32(41)30-5-4-14-39(30)34(27-12-8-24(19-31(27)45-3)22-38-15-17-46-18-16-38)28-20-25(35)9-13-29(28)40(33(34)42)47(43,44)26-10-6-23(21-36)7-11-26/h6-13,19-20,30H,4-5,14-18,22H2,1-3H3/t30?,34-/m1/s1
InChIKeyRAVUMYQHHRZYIN-WYUHOXECSA-N
MW678.21 g/mol
LogP3.58
Rot. Bonds8

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

1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 140538273) has the molecular formula C34H36ClN5O6S and a molecular weight of 678.21 g/mol. Its IUPAC name is 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID140538273
Molecular FormulaC34H36ClN5O6S
Molecular Weight678.21 g/mol
Exact Mass677.21
IUPAC Name1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1cc(CN2CCOCC2)ccc1[C@]1(N2CCCC2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(C#N)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C34H36ClN5O6S/c1-37(2)32(41)30-5-4-14-39(30)34(27-12-8-24(19-31(27)45-3)22-38-15-17-46-18-16-38)28-20-25(35)9-13-29(28)40(33(34)42)47(43,44)26-10-6-23(21-36)7-11-26/h6-13,19-20,30H,4-5,14-18,22H2,1-3H3/t30?,34-/m1/s1
InChIKeyRAVUMYQHHRZYIN-WYUHOXECSA-N
XLogP3.58
TPSA123.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.21
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 140538273) is 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is COc1cc(CN2CCOCC2)ccc1[C@]1(N2CCCC2C(=O)N(C)C)C(=O)N(S(=O)(=O)c2ccc(C#N)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is RAVUMYQHHRZYIN-WYUHOXECSA-N. The full InChI is InChI=1S/C34H36ClN5O6S/c1-37(2)32(41)30-5-4-14-39(30)34(27-12-8-24(19-31(27)45-3)22-38-15-17-46-18-16-38)28-20-25(35)9-13-29(28)40(33(34)42)47(43,44)26-10-6-23(21-36)7-11-26/h6-13,19-20,30H,4-5,14-18,22H2,1-3H3/t30?,34-/m1/s1.
What are the key properties of 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 678.21 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-chloro-1-(4-cyanophenyl)sulfonyl-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140538273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).