(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile

C25H20N2O3S — CID 162417672

IUPAC(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
SMILESCc1ccc(S(=O)(=O)n2cc([C@@H](C#N)CC(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H20N2O3S/c1-18-11-13-21(14-12-18)31(29,30)27-17-23(22-9-5-6-10-24(22)27)20(16-26)15-25(28)19-7-3-2-4-8-19/h2-14,17,20H,15H2,1H3/t20-/m1/s1
InChIKeyQKCFAQMJDGTLAQ-HXUWFJFHSA-N
MW428.51 g/mol
LogP5.07
Rot. Bonds6

About (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile

(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile (PubChem CID 162417672) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
PubChem CID162417672
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
SMILESCc1ccc(S(=O)(=O)n2cc([C@@H](C#N)CC(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H20N2O3S/c1-18-11-13-21(14-12-18)31(29,30)27-17-23(22-9-5-6-10-24(22)27)20(16-26)15-25(28)19-7-3-2-4-8-19/h2-14,17,20H,15H2,1H3/t20-/m1/s1
InChIKeyQKCFAQMJDGTLAQ-HXUWFJFHSA-N
XLogP5.07
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
(3S)-3-[1-(benzenesulfonyl)indol-3-yl]butanenitrile
CID 10892690
N-[(E)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 146000657
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
ethyl (2Z)-2-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenylethylidene]pent-4-enoate
CID 56602426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile?
The IUPAC name of (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile (CID 162417672) is (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile.
What is the SMILES notation for (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile?
The canonical SMILES for (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile is Cc1ccc(S(=O)(=O)n2cc([C@@H](C#N)CC(=O)c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile?
The InChIKey is QKCFAQMJDGTLAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-18-11-13-21(14-12-18)31(29,30)27-17-23(22-9-5-6-10-24(22)27)20(16-26)15-25(28)19-7-3-2-4-8-19/h2-14,17,20H,15H2,1H3/t20-/m1/s1.
What are the key properties of (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile?
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile has a molecular weight of 428.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile is sourced from PubChem (CID 162417672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).