3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid

C30H26N2O8 — CID 4833747

IUPAC3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1
InChIInChI=1S/C30H26N2O8/c1-16(29(35)32-26(30(36)37)11-18-15-31-25-10-5-19(33)12-24(18)25)39-21-8-9-22-23(14-28(34)40-27(22)13-21)17-3-6-20(38-2)7-4-17/h3-10,12-16,26,31,33H,11H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyBAXWAFNJUDITDD-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.23
Rot. Bonds9

About 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid

3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid (PubChem CID 4833747) has the molecular formula C30H26N2O8 and a molecular weight of 542.54 g/mol. Its IUPAC name is 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid
PubChem CID4833747
Molecular FormulaC30H26N2O8
Molecular Weight542.54 g/mol
Exact Mass542.17
IUPAC Name3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1
InChIInChI=1S/C30H26N2O8/c1-16(29(35)32-26(30(36)37)11-18-15-31-25-10-5-19(33)12-24(18)25)39-21-8-9-22-23(14-28(34)40-27(22)13-21)17-3-6-20(38-2)7-4-17/h3-10,12-16,26,31,33H,11H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyBAXWAFNJUDITDD-UHFFFAOYSA-N
XLogP4.23
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid?
The IUPAC name of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid (CID 4833747) is 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid.
What is the SMILES notation for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid?
The canonical SMILES for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid is COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1.
What is the InChIKey of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid?
The InChIKey is BAXWAFNJUDITDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O8/c1-16(29(35)32-26(30(36)37)11-18-15-31-25-10-5-19(33)12-24(18)25)39-21-8-9-22-23(14-28(34)40-27(22)13-21)17-3-6-20(38-2)7-4-17/h3-10,12-16,26,31,33H,11H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid?
3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid has a molecular weight of 542.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1H-indol-3-yl)-2-[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoylamino]propanoic acid is sourced from PubChem (CID 4833747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).