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

C42H58BrN5O5 — CID 161248437

IUPACtert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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)Nc2ccc(Br)cc2N)C[C@@H]2CCCC[C@@H]21.Cc1ccc2c(c1)N=C([C@@H]1C[C@@H]3CCCC[C@@H]3N1C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H30N2O2.C20H28BrN3O3/c1-14-9-10-15-12-18(23-17(15)11-14)20-13-16-7-5-6-8-19(16)24(20)21(25)26-22(2,3)4;1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-15-9-8-13(21)11-14(15)22/h9-11,16,19-20H,5-8,12-13H2,1-4H3;8-9,11-12,16-17H,4-7,10,22H2,1-3H3,(H,23,25)/t16-,19-,20-;12-,16-,17-/m00/s1
InChIKeyVAYHMAOPGOACOD-DQKOPDFBSA-N
MW792.86 g/mol
LogP9.73
Rot. Bonds3

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

tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 161248437) has the molecular formula C42H58BrN5O5 and a molecular weight of 792.86 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID161248437
Molecular FormulaC42H58BrN5O5
Molecular Weight792.86 g/mol
Exact Mass791.36
IUPAC Nametert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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)Nc2ccc(Br)cc2N)C[C@@H]2CCCC[C@@H]21.Cc1ccc2c(c1)N=C([C@@H]1C[C@@H]3CCCC[C@@H]3N1C(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H30N2O2.C20H28BrN3O3/c1-14-9-10-15-12-18(23-17(15)11-14)20-13-16-7-5-6-8-19(16)24(20)21(25)26-22(2,3)4;1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-15-9-8-13(21)11-14(15)22/h9-11,16,19-20H,5-8,12-13H2,1-4H3;8-9,11-12,16-17H,4-7,10,22H2,1-3H3,(H,23,25)/t16-,19-,20-;12-,16-,17-/m00/s1
InChIKeyVAYHMAOPGOACOD-DQKOPDFBSA-N
XLogP9.73
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 161248437) is tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-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)Nc2ccc(Br)cc2N)C[C@@H]2CCCC[C@@H]21.Cc1ccc2c(c1)N=C([C@@H]1C[C@@H]3CCCC[C@@H]3N1C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is VAYHMAOPGOACOD-DQKOPDFBSA-N. The full InChI is InChI=1S/C22H30N2O2.C20H28BrN3O3/c1-14-9-10-15-12-18(23-17(15)11-14)20-13-16-7-5-6-8-19(16)24(20)21(25)26-22(2,3)4;1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-15-9-8-13(21)11-14(15)22/h9-11,16,19-20H,5-8,12-13H2,1-4H3;8-9,11-12,16-17H,4-7,10,22H2,1-3H3,(H,23,25)/t16-,19-,20-;12-,16-,17-/m00/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 792.86 g/mol, XLogP of 9.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;tert-butyl (2S,3aS,7aS)-2-(6-methyl-3H-indol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 161248437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).