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

C21H29BrN2O3 — CID 157367580

IUPACtert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-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
InChIInChI=1S/C21H29BrN2O3/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/h8-9,12,14,17-18H,4-7,10-11,23H2,1-3H3/t14-,17-,18-/m0/s1
InChIKeyHDQAXTACZVJNRU-WBAXXEDZSA-N
MW437.38 g/mol
LogP4.71
Rot. Bonds3

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-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 157367580) has the molecular formula C21H29BrN2O3 and a molecular weight of 437.38 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.

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
PubChem CID157367580
Molecular FormulaC21H29BrN2O3
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC Nametert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-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
InChIInChI=1S/C21H29BrN2O3/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/h8-9,12,14,17-18H,4-7,10-11,23H2,1-3H3/t14-,17-,18-/m0/s1
InChIKeyHDQAXTACZVJNRU-WBAXXEDZSA-N
XLogP4.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 157367580) is tert-butyl (2S,3aS,7aS)-2-[2-(2-amino-4-bromophenyl)acetyl]-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?
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 is CC(C)(C)OC(=O)N1[C@H](C(=O)Cc2ccc(Br)cc2N)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?
The InChIKey is HDQAXTACZVJNRU-WBAXXEDZSA-N. The full InChI is InChI=1S/C21H29BrN2O3/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/h8-9,12,14,17-18H,4-7,10-11,23H2,1-3H3/t14-,17-,18-/m0/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-[2-(2-amino-4-bromophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 437.38 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 157367580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).