3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole

C20H23N3O2S — CID 59428463

IUPAC3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole
SMILESCc1cc(S(=O)(=O)c2ccc3n[nH]c(C)c3c2)ccc1C1CCN(C)C1
InChIInChI=1S/C20H23N3O2S/c1-13-10-16(4-6-18(13)15-8-9-23(3)12-15)26(24,25)17-5-7-20-19(11-17)14(2)21-22-20/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,21,22)
InChIKeyFLRWSSWQWWXQIY-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.43
Rot. Bonds3

About 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole

3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole (PubChem CID 59428463) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole.

Molecular Properties

Compound Name3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole
PubChem CID59428463
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole
SMILESCc1cc(S(=O)(=O)c2ccc3n[nH]c(C)c3c2)ccc1C1CCN(C)C1
InChIInChI=1S/C20H23N3O2S/c1-13-10-16(4-6-18(13)15-8-9-23(3)12-15)26(24,25)17-5-7-20-19(11-17)14(2)21-22-20/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,21,22)
InChIKeyFLRWSSWQWWXQIY-UHFFFAOYSA-N
XLogP3.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole?
The IUPAC name of 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole (CID 59428463) is 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole.
What is the SMILES notation for 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole?
The canonical SMILES for 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole is Cc1cc(S(=O)(=O)c2ccc3n[nH]c(C)c3c2)ccc1C1CCN(C)C1.
What is the InChIKey of 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole?
The InChIKey is FLRWSSWQWWXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13-10-16(4-6-18(13)15-8-9-23(3)12-15)26(24,25)17-5-7-20-19(11-17)14(2)21-22-20/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,21,22).
What are the key properties of 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole?
3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole has a molecular weight of 369.49 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-methyl-4-(1-methylpyrrolidin-3-yl)phenyl]sulfonyl-2H-indazole is sourced from PubChem (CID 59428463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).