[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C21H24BrNO3 — CID 2371875

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCc2ccccc21
InChIInChI=1S/C21H24BrNO3/c22-21-10-14-7-15(11-21)9-20(8-14,13-21)19(25)26-12-18(24)23-6-5-16-3-1-2-4-17(16)23/h1-4,14-15H,5-13H2/t14-,15+,20?,21?
InChIKeyVTCBLRKBMUZNJM-XFKLWTPLSA-N
MW418.33 g/mol
LogP3.85
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 2371875) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID2371875
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCc2ccccc21
InChIInChI=1S/C21H24BrNO3/c22-21-10-14-7-15(11-21)9-20(8-14,13-21)19(25)26-12-18(24)23-6-5-16-3-1-2-4-17(16)23/h1-4,14-15H,5-13H2/t14-,15+,20?,21?
InChIKeyVTCBLRKBMUZNJM-XFKLWTPLSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-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] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2416320
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4551433
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] adamantane-2-carboxylate
CID 8518410
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] 1-diphenylphosphorylcyclopropane-1-carboxylate
CID 23879335
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901597
[2-[benzyl(methyl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98285905
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315981
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
2-[(Z)-(2-bromophenyl)methylideneamino]oxy-1-(2,3-dihydroindol-1-yl)ethanone
CID 7670644

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 2371875) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is VTCBLRKBMUZNJM-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H24BrNO3/c22-21-10-14-7-15(11-21)9-20(8-14,13-21)19(25)26-12-18(24)23-6-5-16-3-1-2-4-17(16)23/h1-4,14-15H,5-13H2/t14-,15+,20?,21?.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 418.33 g/mol, XLogP of 3.85, 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] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 2371875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).