tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C42H56Br2N4O5 — CID 157367579

IUPACtert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)Cc2ccc(Br)cc2N)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C2=Nc3cc(Br)ccc3C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29BrN2O3.C21H27BrN2O2/c1-21(2,3)27-20(26)24-17-7-5-4-6-14(17)10-18(24)19(25)11-13-8-9-15(22)12-16(13)23;1-21(2,3)26-20(25)24-18-7-5-4-6-14(18)11-19(24)17-10-13-8-9-15(22)12-16(13)23-17/h8-9,12,14,17-18H,4-7,10-11,23H2,1-3H3;8-9,12,14,18-19H,4-7,10-11H2,1-3H3/t14-,17-,18-;14-,18-,19-/m00/s1
InChIKeyBJJIBMVCVWHJLQ-VPOAENCYSA-N
MW856.74 g/mol
LogP10.36
Rot. Bonds4

About tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 157367579) has the molecular formula C42H56Br2N4O5 and a molecular weight of 856.74 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID157367579
Molecular FormulaC42H56Br2N4O5
Molecular Weight856.74 g/mol
Exact Mass854.26
IUPAC Nametert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)Cc2ccc(Br)cc2N)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C2=Nc3cc(Br)ccc3C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29BrN2O3.C21H27BrN2O2/c1-21(2,3)27-20(26)24-17-7-5-4-6-14(17)10-18(24)19(25)11-13-8-9-15(22)12-16(13)23;1-21(2,3)26-20(25)24-18-7-5-4-6-14(18)11-19(24)17-10-13-8-9-15(22)12-16(13)23-17/h8-9,12,14,17-18H,4-7,10-11,23H2,1-3H3;8-9,12,14,18-19H,4-7,10-11H2,1-3H3/t14-,17-,18-;14-,18-,19-/m00/s1
InChIKeyBJJIBMVCVWHJLQ-VPOAENCYSA-N
XLogP10.36
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.74
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-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-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 157367579) is tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-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-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)Cc2ccc(Br)cc2N)C[C@@H]2CCCC[C@@H]21.CC(C)(C)OC(=O)N1[C@H](C2=Nc3cc(Br)ccc3C2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is BJJIBMVCVWHJLQ-VPOAENCYSA-N. The full InChI is InChI=1S/C21H29BrN2O3.C21H27BrN2O2/c1-21(2,3)27-20(26)24-17-7-5-4-6-14(17)10-18(24)19(25)11-13-8-9-15(22)12-16(13)23;1-21(2,3)26-20(25)24-18-7-5-4-6-14(18)11-19(24)17-10-13-8-9-15(22)12-16(13)23-17/h8-9,12,14,17-18H,4-7,10-11,23H2,1-3H3;8-9,12,14,18-19H,4-7,10-11H2,1-3H3/t14-,17-,18-;14-,18-,19-/m00/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 856.74 g/mol, XLogP of 10.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-bromo-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 157367579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).