3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid

C29H24N2O6 — CID 3622222

IUPAC3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H24N2O6/c1-17(28(33)31-25(29(34)35)13-19-16-30-24-10-6-5-9-21(19)24)36-20-11-12-22-23(18-7-3-2-4-8-18)15-27(32)37-26(22)14-20/h2-12,14-17,25,30H,13H2,1H3,(H,31,33)(H,34,35)
InChIKeyBAUJIQPZQUOMNX-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.52
Rot. Bonds8

About 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid

3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid (PubChem CID 3622222) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid
PubChem CID3622222
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H24N2O6/c1-17(28(33)31-25(29(34)35)13-19-16-30-24-10-6-5-9-21(19)24)36-20-11-12-22-23(18-7-3-2-4-8-18)15-27(32)37-26(22)14-20/h2-12,14-17,25,30H,13H2,1H3,(H,31,33)(H,34,35)
InChIKeyBAUJIQPZQUOMNX-UHFFFAOYSA-N
XLogP4.52
TPSA121.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid (CID 3622222) is 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid is CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid?
The InChIKey is BAUJIQPZQUOMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-17(28(33)31-25(29(34)35)13-19-16-30-24-10-6-5-9-21(19)24)36-20-11-12-22-23(18-7-3-2-4-8-18)15-27(32)37-26(22)14-20/h2-12,14-17,25,30H,13H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid?
3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid has a molecular weight of 496.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]propanoic acid is sourced from PubChem (CID 3622222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).