(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid

C18H14FIN2O4 — CID 164609417

IUPAC(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C18H14FIN2O4/c19-11-3-2-10-7-14(21-13(10)8-11)17(24)22-15(18(25)26)6-9-1-4-16(23)12(20)5-9/h1-5,7-8,15,21,23H,6H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyJHJGTUFMIQYMFH-HNNXBMFYSA-N
MW468.22 g/mol
LogP3.04
Rot. Bonds5

About (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid

(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid (PubChem CID 164609417) has the molecular formula C18H14FIN2O4 and a molecular weight of 468.22 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
PubChem CID164609417
Molecular FormulaC18H14FIN2O4
Molecular Weight468.22 g/mol
Exact Mass468.00
IUPAC Name(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C18H14FIN2O4/c19-11-3-2-10-7-14(21-13(10)8-11)17(24)22-15(18(25)26)6-9-1-4-16(23)12(20)5-9/h1-5,7-8,15,21,23H,6H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyJHJGTUFMIQYMFH-HNNXBMFYSA-N
XLogP3.04
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.22
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid (CID 164609417) is (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccc(F)cc2[nH]1.
What is the InChIKey of (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?
The InChIKey is JHJGTUFMIQYMFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14FIN2O4/c19-11-3-2-10-7-14(21-13(10)8-11)17(24)22-15(18(25)26)6-9-1-4-16(23)12(20)5-9/h1-5,7-8,15,21,23H,6H2,(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid?
(2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid has a molecular weight of 468.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoro-1H-indole-2-carbonyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoic acid is sourced from PubChem (CID 164609417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).