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

C20H28BrN3O3 — CID 86674083

IUPACtert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)Nc2cc(Br)ccc2N)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H28BrN3O3/c1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-15-11-13(21)8-9-14(15)22/h8-9,11-12,16-17H,4-7,10,22H2,1-3H3,(H,23,25)/t12-,16-,17-/m0/s1
InChIKeyBHJUHARCQLERRN-ZLIFDBKOSA-N
MW438.37 g/mol
LogP4.54
Rot. Bonds2

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

tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 86674083) has the molecular formula C20H28BrN3O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID86674083
Molecular FormulaC20H28BrN3O3
Molecular Weight438.37 g/mol
Exact Mass437.13
IUPAC Nametert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)Nc2cc(Br)ccc2N)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H28BrN3O3/c1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-15-11-13(21)8-9-14(15)22/h8-9,11-12,16-17H,4-7,10,22H2,1-3H3,(H,23,25)/t12-,16-,17-/m0/s1
InChIKeyBHJUHARCQLERRN-ZLIFDBKOSA-N
XLogP4.54
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 86674082
tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 102529281
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
tert-butyl (1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135221644
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573
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
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
tert-butyl (2S)-2-(diazenylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 136621594
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 86674083) is tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-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-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)Nc2cc(Br)ccc2N)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is BHJUHARCQLERRN-ZLIFDBKOSA-N. The full InChI is InChI=1S/C20H28BrN3O3/c1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-15-11-13(21)8-9-14(15)22/h8-9,11-12,16-17H,4-7,10,22H2,1-3H3,(H,23,25)/t12-,16-,17-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 438.37 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 86674083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).