2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate

C39H30N4O4 — CID 54198042

IUPAC2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cn(C)c3ccccc23)nc2ccccc12.Cn1cc(-c2cc(C(=O)O)c3ccccc3n2)c2ccccc21
InChIInChI=1S/C20H16N2O2.C19H14N2O2/c1-22-12-16(14-8-4-6-10-19(14)22)18-11-15(20(23)24-2)13-7-3-5-9-17(13)21-18;1-21-11-15(13-7-3-5-9-18(13)21)17-10-14(19(22)23)12-6-2-4-8-16(12)20-17/h3-12H,1-2H3;2-11H,1H3,(H,22,23)
InChIKeyPNGCCQQJBBDJAO-UHFFFAOYSA-N
MW618.69 g/mol
LogP8.27
Rot. Bonds4

About 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate

2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate (PubChem CID 54198042) has the molecular formula C39H30N4O4 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate
PubChem CID54198042
Molecular FormulaC39H30N4O4
Molecular Weight618.69 g/mol
Exact Mass618.23
IUPAC Name2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2cn(C)c3ccccc23)nc2ccccc12.Cn1cc(-c2cc(C(=O)O)c3ccccc3n2)c2ccccc21
InChIInChI=1S/C20H16N2O2.C19H14N2O2/c1-22-12-16(14-8-4-6-10-19(14)22)18-11-15(20(23)24-2)13-7-3-5-9-17(13)21-18;1-21-11-15(13-7-3-5-9-18(13)21)17-10-14(19(22)23)12-6-2-4-8-16(12)20-17/h3-12H,1-2H3;2-11H,1H3,(H,22,23)
InChIKeyPNGCCQQJBBDJAO-UHFFFAOYSA-N
XLogP8.27
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
Cinchoninic acid, 2-(3-pyridyl)-
CID 24067
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
8-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 3768281
Cinchoninic acid, 6-methyl-2-(3-pyridyl)-
CID 21187
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
Sodium 6-fluoro-3-methyl-2-(1-methyl-7-phenylindol-3-yl)quinoline-4-carboxylate
CID 23699180

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate?
The IUPAC name of 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate (CID 54198042) is 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate.
What is the SMILES notation for 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate?
The canonical SMILES for 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate is COC(=O)c1cc(-c2cn(C)c3ccccc23)nc2ccccc12.Cn1cc(-c2cc(C(=O)O)c3ccccc3n2)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate?
The InChIKey is PNGCCQQJBBDJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2.C19H14N2O2/c1-22-12-16(14-8-4-6-10-19(14)22)18-11-15(20(23)24-2)13-7-3-5-9-17(13)21-18;1-21-11-15(13-7-3-5-9-18(13)21)17-10-14(19(22)23)12-6-2-4-8-16(12)20-17/h3-12H,1-2H3;2-11H,1H3,(H,22,23).
What are the key properties of 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate?
2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate has a molecular weight of 618.69 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)quinoline-4-carboxylic acid;methyl 2-(1-methylindol-3-yl)quinoline-4-carboxylate is sourced from PubChem (CID 54198042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).