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

C22H25N3O2S — CID 176573761

IUPAC(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
SMILESCN=S(=O)(c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC1
InChIInChI=1S/C22H25N3O2S/c1-23-28(27,17-6-7-17)18-8-9-22(25-11-10-16(26)14-25)19(13-18)21-12-15-4-2-3-5-20(15)24-21/h2-5,8-9,12-13,16-17,24,26H,6-7,10-11,14H2,1H3/t16-,28?/m0/s1
InChIKeyMTCYWWIRPJEKHY-WCZHWJSASA-N
MW395.53 g/mol
LogP4.03
Rot. Bonds4

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

(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol (PubChem CID 176573761) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
PubChem CID176573761
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
SMILESCN=S(=O)(c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC1
InChIInChI=1S/C22H25N3O2S/c1-23-28(27,17-6-7-17)18-8-9-22(25-11-10-16(26)14-25)19(13-18)21-12-15-4-2-3-5-20(15)24-21/h2-5,8-9,12-13,16-17,24,26H,6-7,10-11,14H2,1H3/t16-,28?/m0/s1
InChIKeyMTCYWWIRPJEKHY-WCZHWJSASA-N
XLogP4.03
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
(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
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
CID 176573509
1-[2-(6-chloro-1H-indol-2-yl)-4-methylsulfanylphenyl]pyrrolidin-3-ol
CID 176573531
4-(3-cyanopyrrolidin-1-yl)-3-(1H-indol-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168941216
3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261
N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
CID 176573521

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol (CID 176573761) is (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol is CN=S(=O)(c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC1.
What is the InChIKey of (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
The InChIKey is MTCYWWIRPJEKHY-WCZHWJSASA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-23-28(27,17-6-7-17)18-8-9-22(25-11-10-16(26)14-25)19(13-18)21-12-15-4-2-3-5-20(15)24-21/h2-5,8-9,12-13,16-17,24,26H,6-7,10-11,14H2,1H3/t16-,28?/m0/s1.
What are the key properties of (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol?
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol has a molecular weight of 395.53 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 176573761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).