2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid

C25H21N3O4 — CID 10071178

IUPAC2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H21N3O4/c29-23(28-22(25(31)32)14-16-8-2-1-3-9-16)18-11-5-7-13-20(18)27-24(30)21-15-17-10-4-6-12-19(17)26-21/h1-13,15,22,26H,14H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyGXZXQTARIHFJCZ-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.85
Rot. Bonds7

About 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid

2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 10071178) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID10071178
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C25H21N3O4/c29-23(28-22(25(31)32)14-16-8-2-1-3-9-16)18-11-5-7-13-20(18)27-24(30)21-15-17-10-4-6-12-19(17)26-21/h1-13,15,22,26H,14H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyGXZXQTARIHFJCZ-UHFFFAOYSA-N
XLogP3.85
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid (CID 10071178) is 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GXZXQTARIHFJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-23(28-22(25(31)32)14-16-8-2-1-3-9-16)18-11-5-7-13-20(18)27-24(30)21-15-17-10-4-6-12-19(17)26-21/h1-13,15,22,26H,14H2,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid?
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 427.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10071178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).