2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid

C36H34N2O3 — CID 177376157

IUPAC2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C36H34N2O3/c1-26(27-13-5-2-6-14-27)34(28-15-7-3-8-16-28)29-19-21-30(22-20-29)37-23-11-4-12-24-38-25-32(35(39)36(40)41)31-17-9-10-18-33(31)38/h2-3,5-10,13-22,25,37H,4,11-12,23-24H2,1H3,(H,40,41)
InChIKeyMOKWWRWIOIKWKA-UHFFFAOYSA-N
MW542.68 g/mol
LogP8.17
Rot. Bonds12

About 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid

2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 177376157) has the molecular formula C36H34N2O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid
PubChem CID177376157
Molecular FormulaC36H34N2O3
Molecular Weight542.68 g/mol
Exact Mass542.26
IUPAC Name2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid
SMILESCC(=C(c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C36H34N2O3/c1-26(27-13-5-2-6-14-27)34(28-15-7-3-8-16-28)29-19-21-30(22-20-29)37-23-11-4-12-24-38-25-32(35(39)36(40)41)31-17-9-10-18-33(31)38/h2-3,5-10,13-22,25,37H,4,11-12,23-24H2,1H3,(H,40,41)
InChIKeyMOKWWRWIOIKWKA-UHFFFAOYSA-N
XLogP8.17
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 58.17
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-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid (CID 177376157) is 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid is CC(=C(c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is MOKWWRWIOIKWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O3/c1-26(27-13-5-2-6-14-27)34(28-15-7-3-8-16-28)29-19-21-30(22-20-29)37-23-11-4-12-24-38-25-32(35(39)36(40)41)31-17-9-10-18-33(31)38/h2-3,5-10,13-22,25,37H,4,11-12,23-24H2,1H3,(H,40,41).
What are the key properties of 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid?
2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 542.68 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[4-(1,2-diphenylprop-1-enyl)anilino]pentyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 177376157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).