tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C20H26BrN3O2 — CID 71059430

IUPACtert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3ccc(Br)cc3[nH]2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H26BrN3O2/c1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-22-14-9-8-13(21)11-15(14)23-18/h8-9,11-12,16-17H,4-7,10H2,1-3H3,(H,22,23)/t12-,16-,17-/m0/s1
InChIKeyJAVJLRHXGPBUSD-ZLIFDBKOSA-N
MW420.35 g/mol
LogP5.57
Rot. Bonds1

About tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 71059430) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID71059430
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Nametert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3ccc(Br)cc3[nH]2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H26BrN3O2/c1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-22-14-9-8-13(21)11-15(14)23-18/h8-9,11-12,16-17H,4-7,10H2,1-3H3,(H,22,23)/t12-,16-,17-/m0/s1
InChIKeyJAVJLRHXGPBUSD-ZLIFDBKOSA-N
XLogP5.57
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 71059430) is tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2nc3ccc(Br)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is JAVJLRHXGPBUSD-ZLIFDBKOSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-20(2,3)26-19(25)24-16-7-5-4-6-12(16)10-17(24)18-22-14-9-8-13(21)11-15(14)23-18/h8-9,11-12,16-17H,4-7,10H2,1-3H3,(H,22,23)/t12-,16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 420.35 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-(6-bromo-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 71059430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).