ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid

C40H30N6O8 — CID 157331243

IUPACethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid
SMILESCCOC(=O)c1cc(NC(=O)c2c[nH]c3ccccc3c2=O)cc2[nH]ccc12.O=C(Nc1cc(C(=O)O)c2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C21H17N3O4.C19H13N3O4/c1-2-28-21(27)15-9-12(10-18-13(15)7-8-22-18)24-20(26)16-11-23-17-6-4-3-5-14(17)19(16)25;23-17-12-3-1-2-4-15(12)21-9-14(17)18(24)22-10-7-13(19(25)26)11-5-6-20-16(11)8-10/h3-11,22H,2H2,1H3,(H,23,25)(H,24,26);1-9,20H,(H,21,23)(H,22,24)(H,25,26)
InChIKeyBFHRDYRPHSGQAL-UHFFFAOYSA-N
MW722.71 g/mol
LogP6.40
Rot. Bonds7

About ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid

ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid (PubChem CID 157331243) has the molecular formula C40H30N6O8 and a molecular weight of 722.71 g/mol. Its IUPAC name is ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid
PubChem CID157331243
Molecular FormulaC40H30N6O8
Molecular Weight722.71 g/mol
Exact Mass722.21
IUPAC Nameethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid
SMILESCCOC(=O)c1cc(NC(=O)c2c[nH]c3ccccc3c2=O)cc2[nH]ccc12.O=C(Nc1cc(C(=O)O)c2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C21H17N3O4.C19H13N3O4/c1-2-28-21(27)15-9-12(10-18-13(15)7-8-22-18)24-20(26)16-11-23-17-6-4-3-5-14(17)19(16)25;23-17-12-3-1-2-4-15(12)21-9-14(17)18(24)22-10-7-13(19(25)26)11-5-6-20-16(11)8-10/h3-11,22H,2H2,1H3,(H,23,25)(H,24,26);1-9,20H,(H,21,23)(H,22,24)(H,25,26)
InChIKeyBFHRDYRPHSGQAL-UHFFFAOYSA-N
XLogP6.40
TPSA219.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.71
LogP ≤ 56.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid with MolForge

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Related Compounds

ethyl 4-oxo-6-[(2-phenylquinoline-4-carbonyl)amino]-1H-quinoline-3-carboxylate
CID 39850128
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 6-[(2-methoxybenzoyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39849933
3-[(4-oxo-1H-quinoline-3-carbonyl)amino]benzoic acid
CID 679194
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 6-benzoyl-1H-indole-4-carboxylate
CID 135007756
N-(3,5-dimethylphenyl)-1H-indole-3-carboxamide
CID 43399253
N-(4-bromo-3-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 39896040
ethane;N-(2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide;propane
CID 90785095
ethyl 6-amino-1H-indole-4-carboxylate
CID 53435938
methyl 6-(phenylcarbamoylamino)-1H-indole-4-carboxylate
CID 166209612
[3-[(4-oxo-1H-quinoline-3-carbonyl)amino]-4-propylphenyl]carbamic acid
CID 126736396

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid?
The IUPAC name of ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid (CID 157331243) is ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid.
What is the SMILES notation for ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid?
The canonical SMILES for ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid is CCOC(=O)c1cc(NC(=O)c2c[nH]c3ccccc3c2=O)cc2[nH]ccc12.O=C(Nc1cc(C(=O)O)c2cc[nH]c2c1)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid?
The InChIKey is BFHRDYRPHSGQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4.C19H13N3O4/c1-2-28-21(27)15-9-12(10-18-13(15)7-8-22-18)24-20(26)16-11-23-17-6-4-3-5-14(17)19(16)25;23-17-12-3-1-2-4-15(12)21-9-14(17)18(24)22-10-7-13(19(25)26)11-5-6-20-16(11)8-10/h3-11,22H,2H2,1H3,(H,23,25)(H,24,26);1-9,20H,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid?
ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid has a molecular weight of 722.71 g/mol, XLogP of 6.40, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 157331243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).