3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid

C21H13Br2NO4 — CID 141392763

IUPAC3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C21H13Br2NO4/c1-28-21(27)12-6-11(20(25)26)7-15(8-12)24-18-4-2-13(22)9-16(18)17-10-14(23)3-5-19(17)24/h2-10H,1H3,(H,25,26)
InChIKeyBOMMGUAKKOICFX-UHFFFAOYSA-N
MW503.15 g/mol
LogP5.79
Rot. Bonds3

About 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid

3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid (PubChem CID 141392763) has the molecular formula C21H13Br2NO4 and a molecular weight of 503.15 g/mol. Its IUPAC name is 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid
PubChem CID141392763
Molecular FormulaC21H13Br2NO4
Molecular Weight503.15 g/mol
Exact Mass500.92
IUPAC Name3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C21H13Br2NO4/c1-28-21(27)12-6-11(20(25)26)7-15(8-12)24-18-4-2-13(22)9-16(18)17-10-14(23)3-5-19(17)24/h2-10H,1H3,(H,25,26)
InChIKeyBOMMGUAKKOICFX-UHFFFAOYSA-N
XLogP5.79
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.15
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic 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 9-phenylcarbazole-3-carboxylate
CID 164892004
methyl 4-amino-6-bromo-2-oxo-1-phenylquinoline-3-carboxylate
CID 169207169
4-(4-amino-7-bromo-3-methoxycarbonyl-2-oxoquinolin-1-yl)benzoic acid
CID 169207280
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836
methyl 3-(3-bromocarbazol-9-yl)thiophene-2-carboxylate
CID 71023298
methyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 71819101
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
dimethyl 5-(5-bromo-2-hydroxybenzoyl)benzene-1,3-dicarboxylate
CID 142741692
methyl 4-[3-(N-[9-(4-methoxycarbonylphenyl)carbazol-3-yl]anilino)carbazol-9-yl]benzoate
CID 126595795
dimethyl 9-(4-cyanophenyl)carbazole-3,6-dicarboxylate
CID 146674997
methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
CID 73013760
3-methoxycarbonyl-5-(naphthalene-1-carbonyl)benzoic acid
CID 174782525

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid?
The IUPAC name of 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid (CID 141392763) is 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid is COC(=O)c1cc(C(=O)O)cc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid?
The InChIKey is BOMMGUAKKOICFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2NO4/c1-28-21(27)12-6-11(20(25)26)7-15(8-12)24-18-4-2-13(22)9-16(18)17-10-14(23)3-5-19(17)24/h2-10H,1H3,(H,25,26).
What are the key properties of 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid?
3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid has a molecular weight of 503.15 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dibromocarbazol-9-yl)-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 141392763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).