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

C32H32N4O4S — CID 166916678

IUPAC5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCOc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1
InChIInChI=1S/C32H32N4O4S/c1-23-16-30-25(20-33-36(30)26-12-13-31(37)34(2)21-26)17-29(23)32(19-24-8-5-4-6-9-24)14-15-35(22-32)41(38,39)28-11-7-10-27(18-28)40-3/h4-13,16-18,20-21H,14-15,19,22H2,1-3H3
InChIKeyRLCPRNVYARBYLW-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.62
Rot. Bonds7

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

5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166916678) has the molecular formula C32H32N4O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID166916678
Molecular FormulaC32H32N4O4S
Molecular Weight568.70 g/mol
Exact Mass568.21
IUPAC Name5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCOc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1
InChIInChI=1S/C32H32N4O4S/c1-23-16-30-25(20-33-36(30)26-12-13-31(37)34(2)21-26)17-29(23)32(19-24-8-5-4-6-9-24)14-15-35(22-32)41(38,39)28-11-7-10-27(18-28)40-3/h4-13,16-18,20-21H,14-15,19,22H2,1-3H3
InChIKeyRLCPRNVYARBYLW-UHFFFAOYSA-N
XLogP4.62
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 166916678) is 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is COc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1.
What is the InChIKey of 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is RLCPRNVYARBYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4S/c1-23-16-30-25(20-33-36(30)26-12-13-31(37)34(2)21-26)17-29(23)32(19-24-8-5-4-6-9-24)14-15-35(22-32)41(38,39)28-11-7-10-27(18-28)40-3/h4-13,16-18,20-21H,14-15,19,22H2,1-3H3.
What are the key properties of 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 568.70 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166916678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).