2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane

C47H40BrN5O8 — CID 167565447

IUPAC2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane
SMILESC.CCOC(=O)c1cnc2ccc(-c3cccc4[nH]ccc34)cc2c1Nc1ccccc1C(=O)O.CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C27H21N3O4.C19H15BrN2O4.CH4/c1-2-34-27(33)21-15-29-23-11-10-16(17-7-5-9-22-18(17)12-13-28-22)14-20(23)25(21)30-24-8-4-3-6-19(24)26(31)32;1-2-26-19(25)14-10-21-15-8-7-11(20)9-13(15)17(14)22-16-6-4-3-5-12(16)18(23)24;/h3-15,28H,2H2,1H3,(H,29,30)(H,31,32);3-10H,2H2,1H3,(H,21,22)(H,23,24);1H4
InChIKeyFFHVFFVBORMWGK-UHFFFAOYSA-N
MW882.77 g/mol
LogP11.25
Rot. Bonds11

About 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane

2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane (PubChem CID 167565447) has the molecular formula C47H40BrN5O8 and a molecular weight of 882.77 g/mol. Its IUPAC name is 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane.

Molecular Properties

Compound Name2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane
PubChem CID167565447
Molecular FormulaC47H40BrN5O8
Molecular Weight882.77 g/mol
Exact Mass881.21
IUPAC Name2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane
SMILESC.CCOC(=O)c1cnc2ccc(-c3cccc4[nH]ccc34)cc2c1Nc1ccccc1C(=O)O.CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O
InChIInChI=1S/C27H21N3O4.C19H15BrN2O4.CH4/c1-2-34-27(33)21-15-29-23-11-10-16(17-7-5-9-22-18(17)12-13-28-22)14-20(23)25(21)30-24-8-4-3-6-19(24)26(31)32;1-2-26-19(25)14-10-21-15-8-7-11(20)9-13(15)17(14)22-16-6-4-3-5-12(16)18(23)24;/h3-15,28H,2H2,1H3,(H,29,30)(H,31,32);3-10H,2H2,1H3,(H,21,22)(H,23,24);1H4
InChIKeyFFHVFFVBORMWGK-UHFFFAOYSA-N
XLogP11.25
TPSA192.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.77
LogP ≤ 511.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane with MolForge

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Related Compounds

2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid
CID 155235631
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
ethyl 6-bromo-4-(2-methyl-5-nitroanilino)quinoline-3-carboxylate
CID 155367892
4-(2-carboxyanilino)-6-(1H-indol-5-yloxy)quinoline-3-carboxylic acid
CID 155245846
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
2-[(6-bromo-3-cyanoquinolin-4-yl)amino]benzoic acid
CID 155235404
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
CID 1187581
ethyl 6-bromo-4-(4-propan-2-yloxycarbonylanilino)quinoline-3-carboxylate
CID 23853008
ethyl 6-bromo-4-[4-(2-methylpropoxy)anilino]quinoline-3-carboxylate
CID 23994873
ethyl 6-bromo-4-[(3-methoxycyclobutyl)amino]quinoline-3-carboxylate
CID 118500047

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane?
The IUPAC name of 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane (CID 167565447) is 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane.
What is the SMILES notation for 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane?
The canonical SMILES for 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane is C.CCOC(=O)c1cnc2ccc(-c3cccc4[nH]ccc34)cc2c1Nc1ccccc1C(=O)O.CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane?
The InChIKey is FFHVFFVBORMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4.C19H15BrN2O4.CH4/c1-2-34-27(33)21-15-29-23-11-10-16(17-7-5-9-22-18(17)12-13-28-22)14-20(23)25(21)30-24-8-4-3-6-19(24)26(31)32;1-2-26-19(25)14-10-21-15-8-7-11(20)9-13(15)17(14)22-16-6-4-3-5-12(16)18(23)24;/h3-15,28H,2H2,1H3,(H,29,30)(H,31,32);3-10H,2H2,1H3,(H,21,22)(H,23,24);1H4.
What are the key properties of 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane?
2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane has a molecular weight of 882.77 g/mol, XLogP of 11.25, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;2-[[3-ethoxycarbonyl-6-(1H-indol-4-yl)quinolin-4-yl]amino]benzoic acid;methane is sourced from PubChem (CID 167565447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).