[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate

C17H15NO3 — CID 7478089

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H15NO3/c19-16(11-21-17(20)13-6-8-18-9-7-13)15-5-4-12-2-1-3-14(12)10-15/h4-10H,1-3,11H2
InChIKeyPMIQGAUPSRXJPE-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.61
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7478089) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7478089
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H15NO3/c19-16(11-21-17(20)13-6-8-18-9-7-13)15-5-4-12-2-1-3-14(12)10-15/h4-10H,1-3,11H2
InChIKeyPMIQGAUPSRXJPE-UHFFFAOYSA-N
XLogP2.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678932
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017408
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7587823
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752869
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-propan-2-yloxybenzoate
CID 7210443
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 16524318
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7500911
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099206
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146473
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-methoxybenzoate
CID 7485451

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate (CID 7478089) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is PMIQGAUPSRXJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16(11-21-17(20)13-6-8-18-9-7-13)15-5-4-12-2-1-3-14(12)10-15/h4-10H,1-3,11H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7478089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).