4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid

C40H35N7O6 — CID 137003928

IUPAC4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(C(=O)NC(CCC(=O)O)c2cccc4cc5cn6ccccc6c5nc24)n3C)c(O)cc1O
InChIInChI=1S/C40H35N7O6/c1-21(2)27-18-28(34(49)19-33(27)48)38-43-44-40(53)47(38)25-10-12-30-23(16-25)17-32(45(30)3)39(52)41-29(11-13-35(50)51)26-8-6-7-22-15-24-20-46-14-5-4-9-31(46)37(24)42-36(22)26/h4-10,12,14-21,29,48-49H,11,13H2,1-3H3,(H,41,52)(H,44,53)(H,50,51)
InChIKeyKVGHWDUHUUOJSV-UHFFFAOYSA-N
MW709.76 g/mol
LogP6.54
Rot. Bonds9

About 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid

4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid (PubChem CID 137003928) has the molecular formula C40H35N7O6 and a molecular weight of 709.76 g/mol. Its IUPAC name is 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid.

Molecular Properties

Compound Name4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid
PubChem CID137003928
Molecular FormulaC40H35N7O6
Molecular Weight709.76 g/mol
Exact Mass709.26
IUPAC Name4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(C(=O)NC(CCC(=O)O)c2cccc4cc5cn6ccccc6c5nc24)n3C)c(O)cc1O
InChIInChI=1S/C40H35N7O6/c1-21(2)27-18-28(34(49)19-33(27)48)38-43-44-40(53)47(38)25-10-12-30-23(16-25)17-32(45(30)3)39(52)41-29(11-13-35(50)51)26-8-6-7-22-15-24-20-46-14-5-4-9-31(46)37(24)42-36(22)26/h4-10,12,14-21,29,48-49H,11,13H2,1-3H3,(H,41,52)(H,44,53)(H,50,51)
InChIKeyKVGHWDUHUUOJSV-UHFFFAOYSA-N
XLogP6.54
TPSA179.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.76
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid 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 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid?
The IUPAC name of 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid (CID 137003928) is 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid.
What is the SMILES notation for 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid?
The canonical SMILES for 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(C(=O)NC(CCC(=O)O)c2cccc4cc5cn6ccccc6c5nc24)n3C)c(O)cc1O.
What is the InChIKey of 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid?
The InChIKey is KVGHWDUHUUOJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N7O6/c1-21(2)27-18-28(34(49)19-33(27)48)38-43-44-40(53)47(38)25-10-12-30-23(16-25)17-32(45(30)3)39(52)41-29(11-13-35(50)51)26-8-6-7-22-15-24-20-46-14-5-4-9-31(46)37(24)42-36(22)26/h4-10,12,14-21,29,48-49H,11,13H2,1-3H3,(H,41,52)(H,44,53)(H,50,51).
What are the key properties of 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid?
4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid has a molecular weight of 709.76 g/mol, XLogP of 6.54, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-4-indolizino[1,2-b]quinolin-4-ylbutanoic acid is sourced from PubChem (CID 137003928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).