tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate

C26H34N2O2 — CID 143634212

IUPACtert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate
SMILESCc1ccc2c(c1)C1CN(C(=O)OC(C)(C)C)CCC[C@]1(C)N2Cc1ccccc1
InChIInChI=1S/C26H34N2O2/c1-19-12-13-23-21(16-19)22-18-27(24(29)30-25(2,3)4)15-9-14-26(22,5)28(23)17-20-10-7-6-8-11-20/h6-8,10-13,16,22H,9,14-15,17-18H2,1-5H3/t22?,26-/m0/s1
InChIKeyHFARACDWRJPBAS-XGCAABAXSA-N
MW406.57 g/mol
LogP5.89
Rot. Bonds2

About tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate

tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate (PubChem CID 143634212) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate
PubChem CID143634212
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Nametert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate
SMILESCc1ccc2c(c1)C1CN(C(=O)OC(C)(C)C)CCC[C@]1(C)N2Cc1ccccc1
InChIInChI=1S/C26H34N2O2/c1-19-12-13-23-21(16-19)22-18-27(24(29)30-25(2,3)4)15-9-14-26(22,5)28(23)17-20-10-7-6-8-11-20/h6-8,10-13,16,22H,9,14-15,17-18H2,1-5H3/t22?,26-/m0/s1
InChIKeyHFARACDWRJPBAS-XGCAABAXSA-N
XLogP5.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 9-benzyl-5-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 149148735
5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
CID 126455584
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene
CID 156749659
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate (CID 143634212) is tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate is Cc1ccc2c(c1)C1CN(C(=O)OC(C)(C)C)CCC[C@]1(C)N2Cc1ccccc1.
What is the InChIKey of tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
The InChIKey is HFARACDWRJPBAS-XGCAABAXSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-19-12-13-23-21(16-19)22-18-27(24(29)30-25(2,3)4)15-9-14-26(22,5)28(23)17-20-10-7-6-8-11-20/h6-8,10-13,16,22H,9,14-15,17-18H2,1-5H3/t22?,26-/m0/s1.
What are the key properties of tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate?
tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS)-6-benzyl-5a,9-dimethyl-3,4,5,10b-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 143634212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).