[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C21H15NO5 — CID 3255141

IUPAC[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H15NO5/c23-18-9-15(20(25)14-7-2-1-6-13(14)18)21(26)27-11-19(24)16-10-22-17-8-4-3-5-12(16)17/h1-10,22-23,25H,11H2
InChIKeyPPLHEOQHLJSEOF-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.77
Rot. Bonds4

About [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 3255141) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID3255141
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C21H15NO5/c23-18-9-15(20(25)14-7-2-1-6-13(14)18)21(26)27-11-19(24)16-10-22-17-8-4-3-5-12(16)17/h1-10,22-23,25H,11H2
InChIKeyPPLHEOQHLJSEOF-UHFFFAOYSA-N
XLogP3.77
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629
[2-(1H-indol-3-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 4030553
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2689726
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] 2-phenoxybenzoate
CID 3384233
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493
(2-naphthalen-2-yl-2-oxoethyl) 1H-indole-3-carboxylate
CID 27535021
[2-(1H-indol-3-yl)-2-oxoethyl] butanoate
CID 4687931
[2-(1H-indol-3-yl)-2-oxoethyl] 2-methoxyacetate
CID 7775914
[2-(1H-indol-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 2689640
[2-(1H-indol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2453041

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 3255141) is [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(OCC(=O)c1c[nH]c2ccccc12)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is PPLHEOQHLJSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c23-18-9-15(20(25)14-7-2-1-6-13(14)18)21(26)27-11-19(24)16-10-22-17-8-4-3-5-12(16)17/h1-10,22-23,25H,11H2.
What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 3255141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).