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

C40H35N7O6 — CID 137003926

IUPAC4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-2-carbonyl]amino]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(C(=O)NCCC(C(=O)O)c2cccc4cc5cn6ccccc6c5nc24)n3C)c(O)cc1O
InChIInChI=1S/C40H35N7O6/c1-21(2)28-18-29(34(49)19-33(28)48)37-43-44-40(53)47(37)25-10-11-30-23(16-25)17-32(45(30)3)38(50)41-13-12-27(39(51)52)26-8-6-7-22-15-24-20-46-14-5-4-9-31(46)36(24)42-35(22)26/h4-11,14-21,27,48-49H,12-13H2,1-3H3,(H,41,50)(H,44,53)(H,51,52)
InChIKeyJDXVZTFTSJYRSJ-UHFFFAOYSA-N
MW709.76 g/mol
LogP6.20
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]-2-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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid (PubChem CID 137003926) 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]-2-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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid
PubChem CID137003926
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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(C(=O)NCCC(C(=O)O)c2cccc4cc5cn6ccccc6c5nc24)n3C)c(O)cc1O
InChIInChI=1S/C40H35N7O6/c1-21(2)28-18-29(34(49)19-33(28)48)37-43-44-40(53)47(37)25-10-11-30-23(16-25)17-32(45(30)3)38(50)41-13-12-27(39(51)52)26-8-6-7-22-15-24-20-46-14-5-4-9-31(46)36(24)42-35(22)26/h4-11,14-21,27,48-49H,12-13H2,1-3H3,(H,41,50)(H,44,53)(H,51,52)
InChIKeyJDXVZTFTSJYRSJ-UHFFFAOYSA-N
XLogP6.20
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 ≤ 56.20
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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid with MolForge

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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]-2-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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid (CID 137003926) 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]-2-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]-2-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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)cc(C(=O)NCCC(C(=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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid?
The InChIKey is JDXVZTFTSJYRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N7O6/c1-21(2)28-18-29(34(49)19-33(28)48)37-43-44-40(53)47(37)25-10-11-30-23(16-25)17-32(45(30)3)38(50)41-13-12-27(39(51)52)26-8-6-7-22-15-24-20-46-14-5-4-9-31(46)36(24)42-35(22)26/h4-11,14-21,27,48-49H,12-13H2,1-3H3,(H,41,50)(H,44,53)(H,51,52).
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]-2-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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid has a molecular weight of 709.76 g/mol, XLogP of 6.20, 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]-2-indolizino[1,2-b]quinolin-4-ylbutanoic acid is sourced from PubChem (CID 137003926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).