methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C22H32BrNO3 — CID 124859622

IUPACmethyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C22H32BrNO3/c1-27-20(26)18-7-16-4-2-3-5-17(16)24(18)19(25)12-21-8-14-6-15(9-21)11-22(23,10-14)13-21/h14-18H,2-13H2,1H3/t14-,15-,16-,17-,18+,21?,22?/m1/s1
InChIKeyFTQVBKGOZCWNKB-JNYODMONSA-N
MW438.41 g/mol
LogP4.44
Rot. Bonds3

About methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124859622) has the molecular formula C22H32BrNO3 and a molecular weight of 438.41 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124859622
Molecular FormulaC22H32BrNO3
Molecular Weight438.41 g/mol
Exact Mass437.16
IUPAC Namemethyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C22H32BrNO3/c1-27-20(26)18-7-16-4-2-3-5-17(16)24(18)19(25)12-21-8-14-6-15(9-21)11-22(23,10-14)13-21/h14-18H,2-13H2,1H3/t14-,15-,16-,17-,18+,21?,22?/m1/s1
InChIKeyFTQVBKGOZCWNKB-JNYODMONSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
methyl (2S,3aS,7aR)-1-(2-cyclohexyloxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124830272
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 58963045
methyl (2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124816058
methyl (2S,3aS,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716920
methyl (2S,3aR,7aS)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98716919
methyl 1-(cyclohexylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 59799247
methyl 1-[2-(2-nitrophenoxy)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513767
2-(3-bromo-1-adamantyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 46541541
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124859622) is methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is FTQVBKGOZCWNKB-JNYODMONSA-N. The full InChI is InChI=1S/C22H32BrNO3/c1-27-20(26)18-7-16-4-2-3-5-17(16)24(18)19(25)12-21-8-14-6-15(9-21)11-22(23,10-14)13-21/h14-18H,2-13H2,1H3/t14-,15-,16-,17-,18+,21?,22?/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124859622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).