4-(1H-indole-3-carbonyloxy)benzoic acid

C16H11NO4 — CID 71564483

IUPAC4-(1H-indole-3-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H11NO4/c18-15(19)10-5-7-11(8-6-10)21-16(20)13-9-17-14-4-2-1-3-12(13)14/h1-9,17H,(H,18,19)
InChIKeyCVPPHFQKNWWBHY-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.09
Rot. Bonds3

About 4-(1H-indole-3-carbonyloxy)benzoic acid

4-(1H-indole-3-carbonyloxy)benzoic acid (PubChem CID 71564483) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(1H-indole-3-carbonyloxy)benzoic acid.

Molecular Properties

Compound Name4-(1H-indole-3-carbonyloxy)benzoic acid
PubChem CID71564483
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name4-(1H-indole-3-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H11NO4/c18-15(19)10-5-7-11(8-6-10)21-16(20)13-9-17-14-4-2-1-3-12(13)14/h1-9,17H,(H,18,19)
InChIKeyCVPPHFQKNWWBHY-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

1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107005
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indole-3-carbonyloxy)benzoic acid?
The IUPAC name of 4-(1H-indole-3-carbonyloxy)benzoic acid (CID 71564483) is 4-(1H-indole-3-carbonyloxy)benzoic acid.
What is the SMILES notation for 4-(1H-indole-3-carbonyloxy)benzoic acid?
The canonical SMILES for 4-(1H-indole-3-carbonyloxy)benzoic acid is O=C(O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-(1H-indole-3-carbonyloxy)benzoic acid?
The InChIKey is CVPPHFQKNWWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-15(19)10-5-7-11(8-6-10)21-16(20)13-9-17-14-4-2-1-3-12(13)14/h1-9,17H,(H,18,19).
What are the key properties of 4-(1H-indole-3-carbonyloxy)benzoic acid?
4-(1H-indole-3-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 4-(1H-indole-3-carbonyloxy)benzoic acid is sourced from PubChem (CID 71564483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).