(3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol

C19H19FN2O3S — CID 126574601

IUPAC(3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESC[C@]1(O)CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)C1
InChIInChI=1S/C19H19FN2O3S/c1-19(23)8-9-22(12-19)26(24,25)15-5-2-13(3-6-15)17-11-21-18-10-14(20)4-7-16(17)18/h2-7,10-11,21,23H,8-9,12H2,1H3/t19-/m0/s1
InChIKeyZCXRYTMMYUYRGO-IBGZPJMESA-N
MW374.44 g/mol
LogP3.12
Rot. Bonds3

About (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol

(3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 126574601) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID126574601
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name(3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
SMILESC[C@]1(O)CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)C1
InChIInChI=1S/C19H19FN2O3S/c1-19(23)8-9-22(12-19)26(24,25)15-5-2-13(3-6-15)17-11-21-18-10-14(20)4-7-16(17)18/h2-7,10-11,21,23H,8-9,12H2,1H3/t19-/m0/s1
InChIKeyZCXRYTMMYUYRGO-IBGZPJMESA-N
XLogP3.12
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol (CID 126574601) is (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol is C[C@]1(O)CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)C1.
What is the InChIKey of (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is ZCXRYTMMYUYRGO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-19(23)8-9-22(12-19)26(24,25)15-5-2-13(3-6-15)17-11-21-18-10-14(20)4-7-16(17)18/h2-7,10-11,21,23H,8-9,12H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol?
(3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 374.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 126574601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).