5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride

C18H20ClN3O2S — CID 66877435

IUPAC5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride
SMILESCN1CC[C@@H](c2ccc(S(=O)(=O)c3ccc4[nH]ncc4c3)cc2)C1.Cl
InChIInChI=1S/C18H19N3O2S.ClH/c1-21-9-8-14(12-21)13-2-4-16(5-3-13)24(22,23)17-6-7-18-15(10-17)11-19-20-18;/h2-7,10-11,14H,8-9,12H2,1H3,(H,19,20);1H/t14-;/m1./s1
InChIKeyWMQBZIMUQSLVQX-PFEQFJNWSA-N
MW377.90 g/mol
LogP3.24
Rot. Bonds3

About 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride

5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride (PubChem CID 66877435) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride
PubChem CID66877435
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride
SMILESCN1CC[C@@H](c2ccc(S(=O)(=O)c3ccc4[nH]ncc4c3)cc2)C1.Cl
InChIInChI=1S/C18H19N3O2S.ClH/c1-21-9-8-14(12-21)13-2-4-16(5-3-13)24(22,23)17-6-7-18-15(10-17)11-19-20-18;/h2-7,10-11,14H,8-9,12H2,1H3,(H,19,20);1H/t14-;/m1./s1
InChIKeyWMQBZIMUQSLVQX-PFEQFJNWSA-N
XLogP3.24
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride?
The IUPAC name of 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride (CID 66877435) is 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride.
What is the SMILES notation for 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride?
The canonical SMILES for 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride is CN1CC[C@@H](c2ccc(S(=O)(=O)c3ccc4[nH]ncc4c3)cc2)C1.Cl.
What is the InChIKey of 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride?
The InChIKey is WMQBZIMUQSLVQX-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H19N3O2S.ClH/c1-21-9-8-14(12-21)13-2-4-16(5-3-13)24(22,23)17-6-7-18-15(10-17)11-19-20-18;/h2-7,10-11,14H,8-9,12H2,1H3,(H,19,20);1H/t14-;/m1./s1.
What are the key properties of 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride?
5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride has a molecular weight of 377.90 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-methylpyrrolidin-3-yl]phenyl]sulfonyl-1H-indazole;hydrochloride is sourced from PubChem (CID 66877435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).