3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate

C27H25Br2NO7 — CID 67076494

IUPAC3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(Br)c2)Cc2ccccc2C1.COc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C19H18BrNO4.C8H7BrO3/c1-24-16-8-7-12(9-15(16)20)17(22)21-19(18(23)25-2)10-13-5-3-4-6-14(13)11-19;1-12-7-3-2-5(8(10)11)4-6(7)9/h3-9H,10-11H2,1-2H3,(H,21,22);2-4H,1H3,(H,10,11)
InChIKeyASAANMQQVZIOKL-UHFFFAOYSA-N
MW635.31 g/mol
LogP5.05
Rot. Bonds6

About 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate

3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 67076494) has the molecular formula C27H25Br2NO7 and a molecular weight of 635.31 g/mol. Its IUPAC name is 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate
PubChem CID67076494
Molecular FormulaC27H25Br2NO7
Molecular Weight635.31 g/mol
Exact Mass633.00
IUPAC Name3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(Br)c2)Cc2ccccc2C1.COc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C19H18BrNO4.C8H7BrO3/c1-24-16-8-7-12(9-15(16)20)17(22)21-19(18(23)25-2)10-13-5-3-4-6-14(13)11-19;1-12-7-3-2-5(8(10)11)4-6(7)9/h3-9H,10-11H2,1-2H3,(H,21,22);2-4H,1H3,(H,10,11)
InChIKeyASAANMQQVZIOKL-UHFFFAOYSA-N
XLogP5.05
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.31
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-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 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate (CID 67076494) is 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate is COC(=O)C1(NC(=O)c2ccc(OC)c(Br)c2)Cc2ccccc2C1.COc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is ASAANMQQVZIOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4.C8H7BrO3/c1-24-16-8-7-12(9-15(16)20)17(22)21-19(18(23)25-2)10-13-5-3-4-6-14(13)11-19;1-12-7-3-2-5(8(10)11)4-6(7)9/h3-9H,10-11H2,1-2H3,(H,21,22);2-4H,1H3,(H,10,11).
What are the key properties of 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate?
3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 635.31 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxybenzoic acid;methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 67076494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).