(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol

C19H20N2O3S — CID 168940614

IUPAC(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C19H20N2O3S/c1-25(23,24)15-6-7-19(21-9-8-14(22)12-21)16(11-15)18-10-13-4-2-3-5-17(13)20-18/h2-7,10-11,14,20,22H,8-9,12H2,1H3/t14-/m0/s1
InChIKeyNHKPONJFKWCTIY-AWEZNQCLSA-N
MW356.45 g/mol
LogP2.81
Rot. Bonds3

About (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol

(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol (PubChem CID 168940614) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
PubChem CID168940614
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C19H20N2O3S/c1-25(23,24)15-6-7-19(21-9-8-14(22)12-21)16(11-15)18-10-13-4-2-3-5-17(13)20-18/h2-7,10-11,14,20,22H,8-9,12H2,1H3/t14-/m0/s1
InChIKeyNHKPONJFKWCTIY-AWEZNQCLSA-N
XLogP2.81
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol (CID 168940614) is (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol is CS(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol?
The InChIKey is NHKPONJFKWCTIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-25(23,24)15-6-7-19(21-9-8-14(22)12-21)16(11-15)18-10-13-4-2-3-5-17(13)20-18/h2-7,10-11,14,20,22H,8-9,12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol?
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol has a molecular weight of 356.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol is sourced from PubChem (CID 168940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).