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

C21H23N3O2S — CID 176573642

IUPAC1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile
SMILESC#N.CC[S@](=O)c1ccc(N2CCC(O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C20H22N2O2S.CHN/c1-2-25(24)16-7-8-20(22-10-9-15(23)13-22)17(12-16)19-11-14-5-3-4-6-18(14)21-19;1-2/h3-8,11-12,15,21,23H,2,9-10,13H2,1H3;1H/t15?,25-;/m0./s1
InChIKeyOJUPRWBJANUAJY-FSQUHJRMSA-N
MW381.50 g/mol
LogP3.67
Rot. Bonds4

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

1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile (PubChem CID 176573642) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile.

Molecular Properties

Compound Name1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile
PubChem CID176573642
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile
SMILESC#N.CC[S@](=O)c1ccc(N2CCC(O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C20H22N2O2S.CHN/c1-2-25(24)16-7-8-20(22-10-9-15(23)13-22)17(12-16)19-11-14-5-3-4-6-18(14)21-19;1-2/h3-8,11-12,15,21,23H,2,9-10,13H2,1H3;1H/t15?,25-;/m0./s1
InChIKeyOJUPRWBJANUAJY-FSQUHJRMSA-N
XLogP3.67
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.67
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-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine
CID 168940651
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371
1-[2-(6-chloro-1H-indol-2-yl)-4-methylsulfanylphenyl]pyrrolidin-3-ol
CID 176573531
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668265
CID 176573455
CID 176573455
2-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfinyl-2-methyl-1-morpholin-4-ylpropan-1-one
CID 168941068
N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide
CID 168941178
3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168940223

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile?
The IUPAC name of 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile (CID 176573642) is 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile.
What is the SMILES notation for 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile?
The canonical SMILES for 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile is C#N.CC[S@](=O)c1ccc(N2CCC(O)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile?
The InChIKey is OJUPRWBJANUAJY-FSQUHJRMSA-N. The full InChI is InChI=1S/C20H22N2O2S.CHN/c1-2-25(24)16-7-8-20(22-10-9-15(23)13-22)17(12-16)19-11-14-5-3-4-6-18(14)21-19;1-2/h3-8,11-12,15,21,23H,2,9-10,13H2,1H3;1H/t15?,25-;/m0./s1.
What are the key properties of 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile?
1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile has a molecular weight of 381.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile is sourced from PubChem (CID 176573642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).