(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid

C18H14F2N2O4 — CID 164624339

IUPAC(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C18H14F2N2O4/c19-11-2-1-3-13-10(11)8-14(21-13)17(24)22-15(18(25)26)7-9-4-5-16(23)12(20)6-9/h1-6,8,15,21,23H,7H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyGJQJCRWJAKRFMI-HNNXBMFYSA-N
MW360.32 g/mol
LogP2.58
Rot. Bonds5

About (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid

(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 164624339) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID164624339
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Name(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C18H14F2N2O4/c19-11-2-1-3-13-10(11)8-14(21-13)17(24)22-15(18(25)26)7-9-4-5-16(23)12(20)6-9/h1-6,8,15,21,23H,7H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyGJQJCRWJAKRFMI-HNNXBMFYSA-N
XLogP2.58
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid (CID 164624339) is (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O)c1cc2c(F)cccc2[nH]1.
What is the InChIKey of (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is GJQJCRWJAKRFMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c19-11-2-1-3-13-10(11)8-14(21-13)17(24)22-15(18(25)26)7-9-4-5-16(23)12(20)6-9/h1-6,8,15,21,23H,7H2,(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid?
(2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 360.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluoro-4-hydroxyphenyl)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 164624339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).