ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate

C19H17N3O6 — CID 21272699

IUPACethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C19H17N3O6/c1-3-28-18(25)19(2)14-8-7-12(10-15(14)21-17(19)24)20-16(23)11-5-4-6-13(9-11)22(26)27/h4-10H,3H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyZXYJPGQZGAYNFY-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.62
Rot. Bonds5

About ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate

ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate (PubChem CID 21272699) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate
PubChem CID21272699
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Nameethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C19H17N3O6/c1-3-28-18(25)19(2)14-8-7-12(10-15(14)21-17(19)24)20-16(23)11-5-4-6-13(9-11)22(26)27/h4-10H,3H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyZXYJPGQZGAYNFY-UHFFFAOYSA-N
XLogP2.62
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-nitro-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
CID 40805087
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
3-nitro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 3863053
ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54678151
N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate (CID 21272699) is ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate is CCOC(=O)C1(C)C(=O)Nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate?
The InChIKey is ZXYJPGQZGAYNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-3-28-18(25)19(2)14-8-7-12(10-15(14)21-17(19)24)20-16(23)11-5-4-6-13(9-11)22(26)27/h4-10H,3H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate?
ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-[(3-nitrobenzoyl)amino]-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 21272699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).