5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide

C27H27ClN4O3S — CID 155519647

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H]3CCN(Cc4cccnc4)C3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H27ClN4O3S/c1-17-10-18(2)12-22(11-17)36(34,35)26-23-13-20(28)5-6-24(23)31-25(26)27(33)30-21-7-9-32(16-21)15-19-4-3-8-29-14-19/h3-6,8,10-14,21,31H,7,9,15-16H2,1-2H3,(H,30,33)/t21-/m1/s1
InChIKeyNYNPSCGFOCBOFO-OAQYLSRUSA-N
MW523.06 g/mol
LogP4.67
Rot. Bonds6

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide (PubChem CID 155519647) has the molecular formula C27H27ClN4O3S and a molecular weight of 523.06 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
PubChem CID155519647
Molecular FormulaC27H27ClN4O3S
Molecular Weight523.06 g/mol
Exact Mass522.15
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H]3CCN(Cc4cccnc4)C3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H27ClN4O3S/c1-17-10-18(2)12-22(11-17)36(34,35)26-23-13-20(28)5-6-24(23)31-25(26)27(33)30-21-7-9-32(16-21)15-19-4-3-8-29-14-19/h3-6,8,10-14,21,31H,7,9,15-16H2,1-2H3,(H,30,33)/t21-/m1/s1
InChIKeyNYNPSCGFOCBOFO-OAQYLSRUSA-N
XLogP4.67
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide (CID 155519647) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H]3CCN(Cc4cccnc4)C3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is NYNPSCGFOCBOFO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27ClN4O3S/c1-17-10-18(2)12-22(11-17)36(34,35)26-23-13-20(28)5-6-24(23)31-25(26)27(33)30-21-7-9-32(16-21)15-19-4-3-8-29-14-19/h3-6,8,10-14,21,31H,7,9,15-16H2,1-2H3,(H,30,33)/t21-/m1/s1.
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 523.06 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 155519647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).