1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid

C28H28N2O2 — CID 53207036

IUPAC1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(CNCCCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O2/c1-2-21-14-16-23(17-15-21)20-30-26-13-7-6-12-24(26)25(27(30)28(31)32)19-29-18-8-11-22-9-4-3-5-10-22/h2-7,9-10,12-17,29H,1,8,11,18-20H2,(H,31,32)
InChIKeyUPGAXTDIFOWNSP-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.75
Rot. Bonds10

About 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid

1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid (PubChem CID 53207036) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
PubChem CID53207036
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid
SMILESC=Cc1ccc(Cn2c(C(=O)O)c(CNCCCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O2/c1-2-21-14-16-23(17-15-21)20-30-26-13-7-6-12-24(26)25(27(30)28(31)32)19-29-18-8-11-22-9-4-3-5-10-22/h2-7,9-10,12-17,29H,1,8,11,18-20H2,(H,31,32)
InChIKeyUPGAXTDIFOWNSP-UHFFFAOYSA-N
XLogP5.75
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid (CID 53207036) is 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid is C=Cc1ccc(Cn2c(C(=O)O)c(CNCCCc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
The InChIKey is UPGAXTDIFOWNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-2-21-14-16-23(17-15-21)20-30-26-13-7-6-12-24(26)25(27(30)28(31)32)19-29-18-8-11-22-9-4-3-5-10-22/h2-7,9-10,12-17,29H,1,8,11,18-20H2,(H,31,32).
What are the key properties of 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid?
1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-3-[(3-phenylpropylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53207036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).