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

C34H30N2O3 — CID 177376155

IUPAC2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C34H30N2O3/c1-24(25-11-4-2-5-12-25)32(26-13-6-3-7-14-26)27-17-19-28(20-18-27)35-21-10-22-36-23-30(33(37)34(38)39)29-15-8-9-16-31(29)36/h2-9,11-20,23,35H,10,21-22H2,1H3,(H,38,39)
InChIKeyMHGUHPFAWOSMAQ-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.39
Rot. Bonds10

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

2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 177376155) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid
PubChem CID177376155
Molecular FormulaC34H30N2O3
Molecular Weight514.63 g/mol
Exact Mass514.23
IUPAC Name2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C34H30N2O3/c1-24(25-11-4-2-5-12-25)32(26-13-6-3-7-14-26)27-17-19-28(20-18-27)35-21-10-22-36-23-30(33(37)34(38)39)29-15-8-9-16-31(29)36/h2-9,11-20,23,35H,10,21-22H2,1H3,(H,38,39)
InChIKeyMHGUHPFAWOSMAQ-UHFFFAOYSA-N
XLogP7.39
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid (CID 177376155) is 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid is CC(=C(c1ccccc1)c1ccc(NCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is MHGUHPFAWOSMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3/c1-24(25-11-4-2-5-12-25)32(26-13-6-3-7-14-26)27-17-19-28(20-18-27)35-21-10-22-36-23-30(33(37)34(38)39)29-15-8-9-16-31(29)36/h2-9,11-20,23,35H,10,21-22H2,1H3,(H,38,39).
What are the key properties of 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 514.63 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(1,2-diphenylprop-1-enyl)anilino]propyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 177376155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).