2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile

C23H21N3O3S — CID 177360706

IUPAC2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C#N)cc3C(N(C)c3ccccc3)C2O)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-8-11-19(12-9-16)30(28,29)26-21-13-10-17(15-24)14-20(21)22(23(26)27)25(2)18-6-4-3-5-7-18/h3-14,22-23,27H,1-2H3
InChIKeyFGNLWDRXZCELLD-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.57
Rot. Bonds4

About 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile

2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile (PubChem CID 177360706) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
PubChem CID177360706
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C#N)cc3C(N(C)c3ccccc3)C2O)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-8-11-19(12-9-16)30(28,29)26-21-13-10-17(15-24)14-20(21)22(23(26)27)25(2)18-6-4-3-5-7-18/h3-14,22-23,27H,1-2H3
InChIKeyFGNLWDRXZCELLD-UHFFFAOYSA-N
XLogP3.57
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide
CID 177360683
N-(4-cyanophenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 22292988
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
CID 71604782
4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 1108481
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
CID 177360691
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 54768742
4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzonitrile
CID 24694007
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
The IUPAC name of 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile (CID 177360706) is 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile.
What is the SMILES notation for 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
The canonical SMILES for 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile is Cc1ccc(S(=O)(=O)N2c3ccc(C#N)cc3C(N(C)c3ccccc3)C2O)cc1.
What is the InChIKey of 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
The InChIKey is FGNLWDRXZCELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-8-11-19(12-9-16)30(28,29)26-21-13-10-17(15-24)14-20(21)22(23(26)27)25(2)18-6-4-3-5-7-18/h3-14,22-23,27H,1-2H3.
What are the key properties of 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile?
2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile has a molecular weight of 419.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile is sourced from PubChem (CID 177360706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).