benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate

C19H19NO3 — CID 166634055

IUPACbenzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCc2ccccc21)OCc1ccccc1
InChIInChI=1S/C19H19NO3/c21-18(20-13-12-16-8-4-5-9-17(16)20)10-11-19(22)23-14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyYMLOTWHVJKDVLB-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.10
Rot. Bonds5

About benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate

benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (PubChem CID 166634055) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
PubChem CID166634055
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCc2ccccc21)OCc1ccccc1
InChIInChI=1S/C19H19NO3/c21-18(20-13-12-16-8-4-5-9-17(16)20)10-11-19(22)23-14-15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyYMLOTWHVJKDVLB-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenylmethyl 2,3-dihydro-1H-indole-1-carboxylate
CID 4935693
ethyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 2140509
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl benzoate
CID 1088631
Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate
CID 2776402
4-methylphenyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 729884
2-Fluorobenzyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2983569
Benzyl 3-(2-aminoethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 394097
Benzyl 1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2872890
1-Naphthylmethyl 5-oxo-1-phenyl-3-pyrrolidinecarboxylate
CID 2960858
[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl] acetate
CID 5307942
benzyl N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]carbamate
CID 24741909
Propan-2-yl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
CID 166631107

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The IUPAC name of benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (CID 166634055) is benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.
What is the SMILES notation for benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The canonical SMILES for benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is O=C(CCC(=O)N1CCc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The InChIKey is YMLOTWHVJKDVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18(20-13-12-16-8-4-5-9-17(16)20)10-11-19(22)23-14-15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate has a molecular weight of 309.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is sourced from PubChem (CID 166634055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).