(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide

C14H12N4O5S — CID 58779576

IUPAC(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]ccc1[N+](=O)[O-])C(=O)N2
InChIInChI=1S/C14H12N4O5S/c1-15-24(22,23)8-2-3-11-9(6-8)10(14(19)17-11)7-12-13(18(20)21)4-5-16-12/h2-7,15-16H,1H3,(H,17,19)/b10-7-
InChIKeyFEIJBDBOKUKVPW-YFHOEESVSA-N
MW348.34 g/mol
LogP1.32
Rot. Bonds4

About (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide

(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide (PubChem CID 58779576) has the molecular formula C14H12N4O5S and a molecular weight of 348.34 g/mol. Its IUPAC name is (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
PubChem CID58779576
Molecular FormulaC14H12N4O5S
Molecular Weight348.34 g/mol
Exact Mass348.05
IUPAC Name(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]ccc1[N+](=O)[O-])C(=O)N2
InChIInChI=1S/C14H12N4O5S/c1-15-24(22,23)8-2-3-11-9(6-8)10(14(19)17-11)7-12-13(18(20)21)4-5-16-12/h2-7,15-16H,1H3,(H,17,19)/b10-7-
InChIKeyFEIJBDBOKUKVPW-YFHOEESVSA-N
XLogP1.32
TPSA134.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-hydroxy-2-nitrophenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57075163
N-methyl-3-[(5-nitrothiophen-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 56979807
3-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57170707
N-methyl-2-oxo-3-(thiophen-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 57148124
3-[(2,4-dihydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57257956
N-hydroxy-2,4-dimethyl-5-[(E)-[5-(methylsulfamoyl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 25181823
3-[(5-bromo-2-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 57169992
3-[(2-chloro-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 56974894
(3E)-N-methyl-3-[(2-methyl-1H-indol-3-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 69344265
(3E)-3-[(3-nitro-4-propan-2-ylphenyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 60512255
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 163900307
(3Z)-3-[[3,5-dimethyl-4-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 89027682

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The IUPAC name of (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide (CID 58779576) is (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide.
What is the SMILES notation for (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The canonical SMILES for (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]ccc1[N+](=O)[O-])C(=O)N2.
What is the InChIKey of (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
The InChIKey is FEIJBDBOKUKVPW-YFHOEESVSA-N. The full InChI is InChI=1S/C14H12N4O5S/c1-15-24(22,23)8-2-3-11-9(6-8)10(14(19)17-11)7-12-13(18(20)21)4-5-16-12/h2-7,15-16H,1H3,(H,17,19)/b10-7-.
What are the key properties of (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide?
(3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 348.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-methyl-3-[(3-nitro-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 58779576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).