(2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid

C18H15IN2O4 — CID 164624661

IUPAC(2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H15IN2O4/c19-12-7-10(5-6-16(12)22)8-15(18(24)25)21-17(23)14-9-11-3-1-2-4-13(11)20-14/h1-7,9,15,20,22H,8H2,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyAIESTZXBULBROJ-HNNXBMFYSA-N
MW450.23 g/mol
LogP2.90
Rot. Bonds5

About (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid

(2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid (PubChem CID 164624661) has the molecular formula C18H15IN2O4 and a molecular weight of 450.23 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid
PubChem CID164624661
Molecular FormulaC18H15IN2O4
Molecular Weight450.23 g/mol
Exact Mass450.01
IUPAC Name(2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H15IN2O4/c19-12-7-10(5-6-16(12)22)8-15(18(24)25)21-17(23)14-9-11-3-1-2-4-13(11)20-14/h1-7,9,15,20,22H,8H2,(H,21,23)(H,24,25)/t15-/m0/s1
InChIKeyAIESTZXBULBROJ-HNNXBMFYSA-N
XLogP2.90
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.23
LogP ≤ 52.90
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)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid (CID 164624661) is (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid?
The InChIKey is AIESTZXBULBROJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15IN2O4/c19-12-7-10(5-6-16(12)22)8-15(18(24)25)21-17(23)14-9-11-3-1-2-4-13(11)20-14/h1-7,9,15,20,22H,8H2,(H,21,23)(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid?
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid has a molecular weight of 450.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-3-iodophenyl)-2-(1H-indole-2-carbonylamino)propanoic acid is sourced from PubChem (CID 164624661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).