methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate

C21H15BrN2O3 — CID 10025302

IUPACmethyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1Nc1cccc(Br)c1)C(=O)c1ccccc1-2
InChIInChI=1S/C21H15BrN2O3/c1-11-16(21(26)27-2)19(24-13-7-5-6-12(22)10-13)17-18(23-11)14-8-3-4-9-15(14)20(17)25/h3-10H,1-2H3,(H,23,24)
InChIKeyZGLCXDOTCOCCRK-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.89
Rot. Bonds3

About methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate

methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 10025302) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate
PubChem CID10025302
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Namemethyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1Nc1cccc(Br)c1)C(=O)c1ccccc1-2
InChIInChI=1S/C21H15BrN2O3/c1-11-16(21(26)27-2)19(24-13-7-5-6-12(22)10-13)17-18(23-11)14-8-3-4-9-15(14)20(17)25/h3-10H,1-2H3,(H,23,24)
InChIKeyZGLCXDOTCOCCRK-UHFFFAOYSA-N
XLogP4.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate
CID 135543126
3-N,5-N-bis(3-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxamide
CID 56851222
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181581
N-(3-bromophenyl)-2-[4-methoxy-2-methyl-3-(2-methylphenyl)phenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 175376809
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
CID 114403475
6-(3-bromoanilino)-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 112848016
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015
(2S)-N-(3-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7104334
methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
CID 88940219

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate (CID 10025302) is methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate is COC(=O)c1c(C)nc2c(c1Nc1cccc(Br)c1)C(=O)c1ccccc1-2.
What is the InChIKey of methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is ZGLCXDOTCOCCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c1-11-16(21(26)27-2)19(24-13-7-5-6-12(22)10-13)17-18(23-11)14-8-3-4-9-15(14)20(17)25/h3-10H,1-2H3,(H,23,24).
What are the key properties of methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 423.27 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromoanilino)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 10025302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).