1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione

C22H14N4O7 — CID 5209378

IUPAC1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14N4O7/c1-12-7-8-16-15(9-12)20(27)22(29)24(16)21(28)13-10-17(25(30)31)19(18(11-13)26(32)33)23-14-5-3-2-4-6-14/h2-11,23H,1H3
InChIKeyWROBUNNJDZHRPD-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.92
Rot. Bonds5

About 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione

1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione (PubChem CID 5209378) has the molecular formula C22H14N4O7 and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione
PubChem CID5209378
Molecular FormulaC22H14N4O7
Molecular Weight446.38 g/mol
Exact Mass446.09
IUPAC Name1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2C(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14N4O7/c1-12-7-8-16-15(9-12)20(27)22(29)24(16)21(28)13-10-17(25(30)31)19(18(11-13)26(32)33)23-14-5-3-2-4-6-14/h2-11,23H,1H3
InChIKeyWROBUNNJDZHRPD-UHFFFAOYSA-N
XLogP3.92
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
4-anilino-3,5-dinitrobenzohydrazide
CID 132593734
1-(2-nitrobenzoyl)indole-2,3-dione
CID 10017434
methyl 2-anilino-5-(2-chloro-4-methylphenyl)-3-nitrobenzoate
CID 166519191
benzotriazol-1-yl-[4-(2,4-dimethylanilino)-3,5-dinitrophenyl]methanone
CID 5209634
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
3-[[4-(2,4-dimethylanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241640
sodium 2-anilino-5-(4-carboxy-2,6-dinitroanilino)benzenesulfonate
CID 90475209
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one
CID 12005126
(4,5-diphenylimidazol-1-yl)-[4-(4-methoxyanilino)-3,5-dinitrophenyl]methanone
CID 5241316

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione?
The IUPAC name of 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione (CID 5209378) is 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione.
What is the SMILES notation for 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione?
The canonical SMILES for 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2C(=O)c1cc([N+](=O)[O-])c(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione?
The InChIKey is WROBUNNJDZHRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O7/c1-12-7-8-16-15(9-12)20(27)22(29)24(16)21(28)13-10-17(25(30)31)19(18(11-13)26(32)33)23-14-5-3-2-4-6-14/h2-11,23H,1H3.
What are the key properties of 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione?
1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione has a molecular weight of 446.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilino-3,5-dinitrobenzoyl)-5-methylindole-2,3-dione is sourced from PubChem (CID 5209378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).