2-(4-benzoyloxy-1H-indol-3-yl)acetic acid

C17H13NO4 — CID 14185779

IUPAC2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(OC(=O)c3ccccc3)c12
InChIInChI=1S/C17H13NO4/c19-15(20)9-12-10-18-13-7-4-8-14(16(12)13)22-17(21)11-5-2-1-3-6-11/h1-8,10,18H,9H2,(H,19,20)
InChIKeyQQOXJBNWUZFUKU-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.01
Rot. Bonds4

About 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid

2-(4-benzoyloxy-1H-indol-3-yl)acetic acid (PubChem CID 14185779) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
PubChem CID14185779
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(OC(=O)c3ccccc3)c12
InChIInChI=1S/C17H13NO4/c19-15(20)9-12-10-18-13-7-4-8-14(16(12)13)22-17(21)11-5-2-1-3-6-11/h1-8,10,18H,9H2,(H,19,20)
InChIKeyQQOXJBNWUZFUKU-UHFFFAOYSA-N
XLogP3.01
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.01
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

[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
CID 162488036
2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368
2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
CID 68898562
[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
CID 166106979
2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
CID 169186126
dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800447
2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid
CID 68894491
[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780401

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid (CID 14185779) is 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid is O=C(O)Cc1c[nH]c2cccc(OC(=O)c3ccccc3)c12.
What is the InChIKey of 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid?
The InChIKey is QQOXJBNWUZFUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(20)9-12-10-18-13-7-4-8-14(16(12)13)22-17(21)11-5-2-1-3-6-11/h1-8,10,18H,9H2,(H,19,20).
What are the key properties of 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid?
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid has a molecular weight of 295.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyloxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 14185779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).