[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate

C21H25NO3 — CID 8518410

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H25NO3/c23-19(22-6-5-15-3-1-2-4-18(15)22)12-25-21(24)20-16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-17,20H,5-12H2
InChIKeyRCYHJLDTCOQQRG-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.19
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8518410) has the molecular formula C21H25NO3 and a molecular weight of 339.43 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8518410
Molecular FormulaC21H25NO3
Molecular Weight339.43 g/mol
Exact Mass339.18
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc21)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H25NO3/c23-19(22-6-5-15-3-1-2-4-18(15)22)12-25-21(24)20-16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-17,20H,5-12H2
InChIKeyRCYHJLDTCOQQRG-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3517094
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2371875
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986049
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899074
2-(3-aminophenoxy)-1-(2,3-dihydroindol-1-yl)ethanone
CID 61035060
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489293
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] furan-2-carboxylate
CID 2429900
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697303

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate (CID 8518410) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate is O=C(OCC(=O)N1CCc2ccccc21)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is RCYHJLDTCOQQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-19(22-6-5-15-3-1-2-4-18(15)22)12-25-21(24)20-16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-17,20H,5-12H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8518410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).