methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate

C18H13BrN2O5 — CID 91690800

IUPACmethyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C18H13BrN2O5/c1-10-16(18(23)26-2)12-5-3-4-6-14(12)20(10)17(22)11-7-8-13(19)15(9-11)21(24)25/h3-9H,1-2H3
InChIKeyXSKYVTVINAXPKC-UHFFFAOYSA-N
MW417.22 g/mol
LogP4.10
Rot. Bonds3

About methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate

methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate (PubChem CID 91690800) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
PubChem CID91690800
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Namemethyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C18H13BrN2O5/c1-10-16(18(23)26-2)12-5-3-4-6-14(12)20(10)17(22)11-7-8-13(19)15(9-11)21(24)25/h3-9H,1-2H3
InChIKeyXSKYVTVINAXPKC-UHFFFAOYSA-N
XLogP4.10
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate (CID 91690800) is methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate?
The InChIKey is XSKYVTVINAXPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c1-10-16(18(23)26-2)12-5-3-4-6-14(12)20(10)17(22)11-7-8-13(19)15(9-11)21(24)25/h3-9H,1-2H3.
What are the key properties of methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate?
methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate has a molecular weight of 417.22 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylate is sourced from PubChem (CID 91690800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).