(2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

C25H20FN3O4 — CID 45482494

IUPAC(2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C25H20FN3O4/c26-18-11-6-9-16-14-20(27-22(16)18)24(31)28-19-12-5-4-10-17(19)23(30)29-21(25(32)33)13-15-7-2-1-3-8-15/h1-12,14,21,27H,13H2,(H,28,31)(H,29,30)(H,32,33)/t21-/m1/s1
InChIKeyZKMGIBHOEPRHRQ-OAQYLSRUSA-N
MW445.45 g/mol
LogP3.98
Rot. Bonds7

About (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 45482494) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID45482494
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name(2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C25H20FN3O4/c26-18-11-6-9-16-14-20(27-22(16)18)24(31)28-19-12-5-4-10-17(19)23(30)29-21(25(32)33)13-15-7-2-1-3-8-15/h1-12,14,21,27H,13H2,(H,28,31)(H,29,30)(H,32,33)/t21-/m1/s1
InChIKeyZKMGIBHOEPRHRQ-OAQYLSRUSA-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 (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid (CID 45482494) is (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1.
What is the InChIKey of (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZKMGIBHOEPRHRQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20FN3O4/c26-18-11-6-9-16-14-20(27-22(16)18)24(31)28-19-12-5-4-10-17(19)23(30)29-21(25(32)33)13-15-7-2-1-3-8-15/h1-12,14,21,27H,13H2,(H,28,31)(H,29,30)(H,32,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-[(7-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 (2R)-2-[[2-[(7-fluoro-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45482494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).