2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

C25H20FN3O4 — CID 10049168

IUPAC2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C25H20FN3O4/c26-17-10-11-19-16(13-17)14-21(27-19)24(31)28-20-9-5-4-8-18(20)23(30)29-22(25(32)33)12-15-6-2-1-3-7-15/h1-11,13-14,22,27H,12H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyGIKMPAPHLXAGHY-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.98
Rot. Bonds7

About 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 10049168) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID10049168
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIInChI=1S/C25H20FN3O4/c26-17-10-11-19-16(13-17)14-21(27-19)24(31)28-20-9-5-4-8-18(20)23(30)29-22(25(32)33)12-15-6-2-1-3-7-15/h1-11,13-14,22,27H,12H2,(H,28,31)(H,29,30)(H,32,33)
InChIKeyGIKMPAPHLXAGHY-UHFFFAOYSA-N
XLogP3.98
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (CID 10049168) is 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GIKMPAPHLXAGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c26-17-10-11-19-16(13-17)14-21(27-19)24(31)28-20-9-5-4-8-18(20)23(30)29-22(25(32)33)12-15-6-2-1-3-7-15/h1-11,13-14,22,27H,12H2,(H,28,31)(H,29,30)(H,32,33).
What are the key properties of 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 445.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).