(3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide

C21H17N3O3S — CID 25182217

IUPAC(3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)/C(=C\c2cccnc2)C(=O)N3)c1
InChIInChI=1S/C21H17N3O3S/c1-14-4-2-6-16(10-14)24-28(26,27)17-7-8-20-18(12-17)19(21(25)23-20)11-15-5-3-9-22-13-15/h2-13,24H,1H3,(H,23,25)/b19-11+
InChIKeyXZMQYMUSGPJNIQ-YBFXNURJSA-N
MW391.45 g/mol
LogP3.68
Rot. Bonds4

About (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide

(3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide (PubChem CID 25182217) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
PubChem CID25182217
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)/C(=C\c2cccnc2)C(=O)N3)c1
InChIInChI=1S/C21H17N3O3S/c1-14-4-2-6-16(10-14)24-28(26,27)17-7-8-20-18(12-17)19(21(25)23-20)11-15-5-3-9-22-13-15/h2-13,24H,1H3,(H,23,25)/b19-11+
InChIKeyXZMQYMUSGPJNIQ-YBFXNURJSA-N
XLogP3.68
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-oxo-N-(1-phenylethyl)-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
CID 25182216
(3E)-3-[(2-methoxyphenyl)methylidene]-N-(3-methylphenyl)-2-oxo-1H-indole-5-sulfonamide
CID 25181820
(3Z)-2-oxo-N-(2-phenylethyl)-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide
CID 163860881
2,4-dimethyl-5-[(Z)-[2-oxo-5-(pyridin-3-ylsulfamoyl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 68792717
4-methyl-N-[(3Z)-2-oxo-3-(1H-pyrazol-5-ylmethylidene)-1H-indol-5-yl]benzenesulfonamide
CID 166485124
2-oxo-3-[(3-phenoxyphenyl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57193715
(3Z)-3-[(2-butyl-5-chloro-4-formylimidazol-1-yl)methylidene]-N-(3-methylphenyl)-2-oxo-1H-indole-5-sulfonamide
CID 25182495
N-(3-chlorophenyl)-3-(1H-indol-2-ylmethylidene)-2-oxo-1H-indole-5-sulfonamide
CID 91285817
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
N-(3-methylphenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 18197715
3-[(3,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 70001866
(3E)-3-[(3-pyridin-3-ylphenyl)methylidene]-1H-indol-2-one
CID 166225937

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide?
The IUPAC name of (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide (CID 25182217) is (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide.
What is the SMILES notation for (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide?
The canonical SMILES for (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide is Cc1cccc(NS(=O)(=O)c2ccc3c(c2)/C(=C\c2cccnc2)C(=O)N3)c1.
What is the InChIKey of (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide?
The InChIKey is XZMQYMUSGPJNIQ-YBFXNURJSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-14-4-2-6-16(10-14)24-28(26,27)17-7-8-20-18(12-17)19(21(25)23-20)11-15-5-3-9-22-13-15/h2-13,24H,1H3,(H,23,25)/b19-11+.
What are the key properties of (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide?
(3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(3-methylphenyl)-2-oxo-3-(pyridin-3-ylmethylidene)-1H-indole-5-sulfonamide is sourced from PubChem (CID 25182217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).