2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid

C33H28N2O3 — CID 177376154

IUPAC2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C33H28N2O3/c1-23(24-10-4-2-5-11-24)31(25-12-6-3-7-13-25)26-16-18-27(19-17-26)34-20-21-35-22-29(32(36)33(37)38)28-14-8-9-15-30(28)35/h2-19,22,34H,20-21H2,1H3,(H,37,38)
InChIKeyLFAQWZHHAOEPRC-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.00
Rot. Bonds9

About 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid

2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 177376154) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid
PubChem CID177376154
Molecular FormulaC33H28N2O3
Molecular Weight500.60 g/mol
Exact Mass500.21
IUPAC Name2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C33H28N2O3/c1-23(24-10-4-2-5-11-24)31(25-12-6-3-7-13-25)26-16-18-27(19-17-26)34-20-21-35-22-29(32(36)33(37)38)28-14-8-9-15-30(28)35/h2-19,22,34H,20-21H2,1H3,(H,37,38)
InChIKeyLFAQWZHHAOEPRC-UHFFFAOYSA-N
XLogP7.00
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid (CID 177376154) is 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid is CC(=C(c1ccccc1)c1ccc(NCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is LFAQWZHHAOEPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3/c1-23(24-10-4-2-5-11-24)31(25-12-6-3-7-13-25)26-16-18-27(19-17-26)34-20-21-35-22-29(32(36)33(37)38)28-14-8-9-15-30(28)35/h2-19,22,34H,20-21H2,1H3,(H,37,38).
What are the key properties of 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 500.60 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(1,2-diphenylprop-1-enyl)anilino]ethyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 177376154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).