1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid

C17H11BrN2O5 — CID 91690799

IUPAC1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrN2O5/c1-9-15(17(22)23)11-4-2-3-5-13(11)19(9)16(21)10-6-7-12(18)14(8-10)20(24)25/h2-8H,1H3,(H,22,23)
InChIKeyPMNRCKQITDBQGO-UHFFFAOYSA-N
MW403.19 g/mol
LogP4.01
Rot. Bonds3

About 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid

1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid (PubChem CID 91690799) has the molecular formula C17H11BrN2O5 and a molecular weight of 403.19 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
PubChem CID91690799
Molecular FormulaC17H11BrN2O5
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11BrN2O5/c1-9-15(17(22)23)11-4-2-3-5-13(11)19(9)16(21)10-6-7-12(18)14(8-10)20(24)25/h2-8H,1H3,(H,22,23)
InChIKeyPMNRCKQITDBQGO-UHFFFAOYSA-N
XLogP4.01
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid 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 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
CID 91690800
methyl 2-methyl-1-(4-methyl-3-nitrobenzoyl)indole-3-carboxylate
CID 91690783
1-(4-bromo-3-nitrobenzoyl)indole-3-carboxamide
CID 91690797
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carboxylic acid
CID 91690300
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
2-methyl-1-(3-propoxybenzoyl)indole-3-carboxylic acid
CID 91690627
2-methyl-1-[5-(2-methyl-5-nitrophenyl)furan-2-carbonyl]indole-3-carboxylic acid
CID 100817553
1-(3,4-dichlorobenzoyl)-2-methylindole-3-carboxamide
CID 91690481
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
1-(2-chloro-5-nitrobenzoyl)-2-methylindole-3-carbohydrazide
CID 91690777

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid (CID 91690799) is 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid?
The InChIKey is PMNRCKQITDBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O5/c1-9-15(17(22)23)11-4-2-3-5-13(11)19(9)16(21)10-6-7-12(18)14(8-10)20(24)25/h2-8H,1H3,(H,22,23).
What are the key properties of 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid?
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid has a molecular weight of 403.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid is sourced from PubChem (CID 91690799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).