4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid

C34H30N2O3 — CID 68536589

IUPAC4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid
SMILESO=C(c1ccccc1)N(CC=Cc1cccc2c1ccn2C(=O)O)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N2O3/c37-33(29-16-8-3-9-17-29)35(23-11-19-28-18-10-20-32-31(28)22-25-36(32)34(38)39)24-21-30(26-12-4-1-5-13-26)27-14-6-2-7-15-27/h1-20,22,25,30H,21,23-24H2,(H,38,39)
InChIKeyWBAVJRVQUDOWKZ-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.55
Rot. Bonds9

About 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid

4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid (PubChem CID 68536589) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid
PubChem CID68536589
Molecular FormulaC34H30N2O3
Molecular Weight514.63 g/mol
Exact Mass514.23
IUPAC Name4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid
SMILESO=C(c1ccccc1)N(CC=Cc1cccc2c1ccn2C(=O)O)CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N2O3/c37-33(29-16-8-3-9-17-29)35(23-11-19-28-18-10-20-32-31(28)22-25-36(32)34(38)39)24-21-30(26-12-4-1-5-13-26)27-14-6-2-7-15-27/h1-20,22,25,30H,21,23-24H2,(H,38,39)
InChIKeyWBAVJRVQUDOWKZ-UHFFFAOYSA-N
XLogP7.55
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid?
The IUPAC name of 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid (CID 68536589) is 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid.
What is the SMILES notation for 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid?
The canonical SMILES for 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid is O=C(c1ccccc1)N(CC=Cc1cccc2c1ccn2C(=O)O)CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid?
The InChIKey is WBAVJRVQUDOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3/c37-33(29-16-8-3-9-17-29)35(23-11-19-28-18-10-20-32-31(28)22-25-36(32)34(38)39)24-21-30(26-12-4-1-5-13-26)27-14-6-2-7-15-27/h1-20,22,25,30H,21,23-24H2,(H,38,39).
What are the key properties of 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid?
4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzoyl(3,3-diphenylpropyl)amino]prop-1-enyl]indole-1-carboxylic acid is sourced from PubChem (CID 68536589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).