4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid

C16H10ClNO4 — CID 71564543

IUPAC4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C16H10ClNO4/c17-11-3-6-13-10(7-11)8-14(18-13)16(21)22-12-4-1-9(2-5-12)15(19)20/h1-8,18H,(H,19,20)
InChIKeyYFWAUORKNUGKQM-UHFFFAOYSA-N
MW315.71 g/mol
LogP3.74
Rot. Bonds3

About 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid

4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid (PubChem CID 71564543) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid
PubChem CID71564543
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Name4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1
InChIInChI=1S/C16H10ClNO4/c17-11-3-6-13-10(7-11)8-14(18-13)16(21)22-12-4-1-9(2-5-12)15(19)20/h1-8,18H,(H,19,20)
InChIKeyYFWAUORKNUGKQM-UHFFFAOYSA-N
XLogP3.74
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 53.74
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

5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
4-(3,5-dichlorobenzoyl)oxybenzoic acid
CID 54854175
5-chloro-1H-indole-2-carboxylate
CID 6933350
3-(1H-indole-2-carbonyloxy)benzoic acid
CID 71564706
[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 33367407
N-(4-chlorobenzoyl)-5-(trifluoromethoxy)-1H-indole-2-carbohydrazide
CID 22216811
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
methyl 4-chloro-3-[(5-chloro-1H-indole-2-carbonyl)amino]benzoate
CID 113207244
(6-chloro-1H-indol-2-yl)-(5-methoxy-1H-indol-2-yl)methanone
CID 11688408
chloro 1H-indole-2-carboxylate
CID 68813525
(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 122421163

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid?
The IUPAC name of 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid (CID 71564543) is 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid.
What is the SMILES notation for 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid?
The canonical SMILES for 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid is O=C(O)c1ccc(OC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1.
What is the InChIKey of 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid?
The InChIKey is YFWAUORKNUGKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4/c17-11-3-6-13-10(7-11)8-14(18-13)16(21)22-12-4-1-9(2-5-12)15(19)20/h1-8,18H,(H,19,20).
What are the key properties of 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid?
4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid has a molecular weight of 315.71 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-indole-2-carbonyl)oxybenzoic acid is sourced from PubChem (CID 71564543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).