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

C23H26BrNO3 — CID 2483730

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCCc1cccc2c(C(=O)COC(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)c[nH]c12
InChIInChI=1S/C23H26BrNO3/c1-2-16-4-3-5-17-18(11-25-20(16)17)19(26)12-28-21(27)22-7-14-6-15(8-22)10-23(24,9-14)13-22/h3-5,11,14-15,25H,2,6-10,12-13H2,1H3/t14-,15+,22?,23?
InChIKeyABWMSIFNDBAJLC-CBKSTNSXSA-N
MW444.37 g/mol
LogP5.19
Rot. Bonds5

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

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 2483730) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID2483730
Molecular FormulaC23H26BrNO3
Molecular Weight444.37 g/mol
Exact Mass443.11
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCCc1cccc2c(C(=O)COC(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)c[nH]c12
InChIInChI=1S/C23H26BrNO3/c1-2-16-4-3-5-17-18(11-25-20(16)17)19(26)12-28-21(27)22-7-14-6-15(8-22)10-23(24,9-14)13-22/h3-5,11,14-15,25H,2,6-10,12-13H2,1H3/t14-,15+,22?,23?
InChIKeyABWMSIFNDBAJLC-CBKSTNSXSA-N
XLogP5.19
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate with MolForge

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Related Compounds

trans-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777256
4-O-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239576
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306487
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
CID 7669451
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8015250
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8015249
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767738
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7483516
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209268
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315981
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635186

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 2483730) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is CCc1cccc2c(C(=O)COC(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is ABWMSIFNDBAJLC-CBKSTNSXSA-N. The full InChI is InChI=1S/C23H26BrNO3/c1-2-16-4-3-5-17-18(11-25-20(16)17)19(26)12-28-21(27)22-7-14-6-15(8-22)10-23(24,9-14)13-22/h3-5,11,14-15,25H,2,6-10,12-13H2,1H3/t14-,15+,22?,23?.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 2483730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).