5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C31H29ClN4O3S — CID 167337402

IUPAC5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C31H29ClN4O3S/c1-22-16-29-24(19-33-36(29)26-10-13-30(37)34(2)20-26)17-28(22)31(18-23-6-4-3-5-7-23)14-15-35(21-31)40(38,39)27-11-8-25(32)9-12-27/h3-13,16-17,19-20H,14-15,18,21H2,1-2H3
InChIKeyJIRCRVRIPGIXSE-UHFFFAOYSA-N
MW573.12 g/mol
LogP5.26
Rot. Bonds6

About 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 167337402) has the molecular formula C31H29ClN4O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID167337402
Molecular FormulaC31H29ClN4O3S
Molecular Weight573.12 g/mol
Exact Mass572.16
IUPAC Name5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C31H29ClN4O3S/c1-22-16-29-24(19-33-36(29)26-10-13-30(37)34(2)20-26)17-28(22)31(18-23-6-4-3-5-7-23)14-15-35(21-31)40(38,39)27-11-8-25(32)9-12-27/h3-13,16-17,19-20H,14-15,18,21H2,1-2H3
InChIKeyJIRCRVRIPGIXSE-UHFFFAOYSA-N
XLogP5.26
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.12
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 167337402) is 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is JIRCRVRIPGIXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3S/c1-22-16-29-24(19-33-36(29)26-10-13-30(37)34(2)20-26)17-28(22)31(18-23-6-4-3-5-7-23)14-15-35(21-31)40(38,39)27-11-8-25(32)9-12-27/h3-13,16-17,19-20H,14-15,18,21H2,1-2H3.
What are the key properties of 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 573.12 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 167337402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).