3-(1H-indole-2-carbonyloxy)benzoic acid

C16H11NO4 — CID 71564706

IUPAC3-(1H-indole-2-carbonyloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C16H11NO4/c18-15(19)11-5-3-6-12(8-11)21-16(20)14-9-10-4-1-2-7-13(10)17-14/h1-9,17H,(H,18,19)
InChIKeyFFURWTDUHYDYSM-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.09
Rot. Bonds3

About 3-(1H-indole-2-carbonyloxy)benzoic acid

3-(1H-indole-2-carbonyloxy)benzoic acid (PubChem CID 71564706) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(1H-indole-2-carbonyloxy)benzoic acid.

Molecular Properties

Compound Name3-(1H-indole-2-carbonyloxy)benzoic acid
PubChem CID71564706
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-(1H-indole-2-carbonyloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C16H11NO4/c18-15(19)11-5-3-6-12(8-11)21-16(20)14-9-10-4-1-2-7-13(10)17-14/h1-9,17H,(H,18,19)
InChIKeyFFURWTDUHYDYSM-UHFFFAOYSA-N
XLogP3.09
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 1H-indole-2-carboxylate
CID 150748218
chloro 1H-indole-2-carboxylate
CID 68813525
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
(4-acetamidophenyl) 1H-indole-2-carboxylate
CID 51152616
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
ethane;1H-indole-2-carboxylic acid
CID 91052830
4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid
CID 71564543
3-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]oxybenzoic acid
CID 71564491
2-[2-(1H-indol-2-yl)-1,2-diphenylethenyl]-1H-indole
CID 141243954
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7713498
3-(1H-benzimidazol-2-yloxy)benzoic acid
CID 71564536

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indole-2-carbonyloxy)benzoic acid?
The IUPAC name of 3-(1H-indole-2-carbonyloxy)benzoic acid (CID 71564706) is 3-(1H-indole-2-carbonyloxy)benzoic acid.
What is the SMILES notation for 3-(1H-indole-2-carbonyloxy)benzoic acid?
The canonical SMILES for 3-(1H-indole-2-carbonyloxy)benzoic acid is O=C(O)c1cccc(OC(=O)c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 3-(1H-indole-2-carbonyloxy)benzoic acid?
The InChIKey is FFURWTDUHYDYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-15(19)11-5-3-6-12(8-11)21-16(20)14-9-10-4-1-2-7-13(10)17-14/h1-9,17H,(H,18,19).
What are the key properties of 3-(1H-indole-2-carbonyloxy)benzoic acid?
3-(1H-indole-2-carbonyloxy)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indole-2-carbonyloxy)benzoic acid is sourced from PubChem (CID 71564706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).