2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid

C23H15N3O5 — CID 25158919

IUPAC2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H15N3O5/c27-17-9-3-6-13(22-26-20-14(23(29)30)7-4-10-18(20)31-22)19(17)25-21(28)16-11-12-5-1-2-8-15(12)24-16/h1-11,24,27H,(H,25,28)(H,29,30)
InChIKeyCOXCTPJELVOUEK-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.63
Rot. Bonds4

About 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid

2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 25158919) has the molecular formula C23H15N3O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID25158919
Molecular FormulaC23H15N3O5
Molecular Weight413.39 g/mol
Exact Mass413.10
IUPAC Name2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H15N3O5/c27-17-9-3-6-13(22-26-20-14(23(29)30)7-4-10-18(20)31-22)19(17)25-21(28)16-11-12-5-1-2-8-15(12)24-16/h1-11,24,27H,(H,25,28)(H,29,30)
InChIKeyCOXCTPJELVOUEK-UHFFFAOYSA-N
XLogP4.63
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid (CID 25158919) is 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid is O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is COXCTPJELVOUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5/c27-17-9-3-6-13(22-26-20-14(23(29)30)7-4-10-18(20)31-22)19(17)25-21(28)16-11-12-5-1-2-8-15(12)24-16/h1-11,24,27H,(H,25,28)(H,29,30).
What are the key properties of 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 413.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(1H-indole-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 25158919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).