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

C21H22N2O3S — CID 168940741

IUPAC(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC1
InChIInChI=1S/C21H22N2O3S/c24-15-9-10-23(13-15)21-8-7-17(27(25,26)16-5-6-16)12-18(21)20-11-14-3-1-2-4-19(14)22-20/h1-4,7-8,11-12,15-16,22,24H,5-6,9-10,13H2/t15-/m0/s1
InChIKeyDVWYZEIRNJXIPB-HNNXBMFYSA-N
MW382.49 g/mol
LogP3.34
Rot. Bonds4

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

(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol (PubChem CID 168940741) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
PubChem CID168940741
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC1
InChIInChI=1S/C21H22N2O3S/c24-15-9-10-23(13-15)21-8-7-17(27(25,26)16-5-6-16)12-18(21)20-11-14-3-1-2-4-19(14)22-20/h1-4,7-8,11-12,15-16,22,24H,5-6,9-10,13H2/t15-/m0/s1
InChIKeyDVWYZEIRNJXIPB-HNNXBMFYSA-N
XLogP3.34
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile
CID 176573642
3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168940223
(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
CID 176573509
4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168941216
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
CID 176573691
3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261
1-[2-(6-chloro-1H-indol-2-yl)-4-methylsulfanylphenyl]pyrrolidin-3-ol
CID 176573531

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol (CID 168940741) is (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol is O=S(=O)(c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC1.
What is the InChIKey of (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The InChIKey is DVWYZEIRNJXIPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-15-9-10-23(13-15)21-8-7-17(27(25,26)16-5-6-16)12-18(21)20-11-14-3-1-2-4-19(14)22-20/h1-4,7-8,11-12,15-16,22,24H,5-6,9-10,13H2/t15-/m0/s1.
What are the key properties of (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol has a molecular weight of 382.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 168940741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).