[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

C22H27NO3S2 — CID 50986049

IUPAC[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
SMILESO=C(OCC(=O)N1CCc2ccccc21)C1C[C@H]2CCC[C@H](C1)C21SCCS1
InChIInChI=1S/C22H27NO3S2/c24-20(23-9-8-15-4-1-2-7-19(15)23)14-26-21(25)16-12-17-5-3-6-18(13-16)22(17)27-10-11-28-22/h1-2,4,7,16-18H,3,5-6,8-14H2/t17-,18-/m1/s1
InChIKeyXDJCPGRXIMOOFY-QZTJIDSGSA-N
MW417.60 g/mol
LogP4.12
Rot. Bonds3

About [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

[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 (PubChem CID 50986049) has the molecular formula C22H27NO3S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID50986049
Molecular FormulaC22H27NO3S2
Molecular Weight417.60 g/mol
Exact Mass417.14
IUPAC Name[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
SMILESO=C(OCC(=O)N1CCc2ccccc21)C1C[C@H]2CCC[C@H](C1)C21SCCS1
InChIInChI=1S/C22H27NO3S2/c24-20(23-9-8-15-4-1-2-7-19(15)23)14-26-21(25)16-12-17-5-3-6-18(13-16)22(17)27-10-11-28-22/h1-2,4,7,16-18H,3,5-6,8-14H2/t17-,18-/m1/s1
InChIKeyXDJCPGRXIMOOFY-QZTJIDSGSA-N
XLogP4.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928955
[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986042
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate
CID 8518410
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697303
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899074
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3517094
cis-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] (1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
CID 29434531
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-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2453740
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-butanoylpiperidine-4-carboxylate
CID 86826616
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659331

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OCC(=O)N1CCc2ccccc21)C1C[C@H]2CCC[C@H](C1)C21SCCS1.
What is the InChIKey of [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?
The InChIKey is XDJCPGRXIMOOFY-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H27NO3S2/c24-20(23-9-8-15-4-1-2-7-19(15)23)14-26-21(25)16-12-17-5-3-6-18(13-16)22(17)27-10-11-28-22/h1-2,4,7,16-18H,3,5-6,8-14H2/t17-,18-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 417.60 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 50986049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).