ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate

C23H30N2O2 — CID 162367655

IUPACethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC=C1[C@@H]1[C@H](CC2)N(Cc2ccccc2)C[C@@]12CN2
InChIInChI=1S/C23H30N2O2/c1-2-27-21(26)22-12-7-6-10-18(22)20-19(11-13-22)25(16-23(20)15-24-23)14-17-8-4-3-5-9-17/h3-5,8-10,19-20,24H,2,6-7,11-16H2,1H3/t19-,20+,22+,23-/m0/s1
InChIKeyDNEGZZADIYMQMY-JVSAHFFESA-N
MW366.51 g/mol
LogP3.28
Rot. Bonds4

About ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate

ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate (PubChem CID 162367655) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate
PubChem CID162367655
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Nameethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC=C1[C@@H]1[C@H](CC2)N(Cc2ccccc2)C[C@@]12CN2
InChIInChI=1S/C23H30N2O2/c1-2-27-21(26)22-12-7-6-10-18(22)20-19(11-13-22)25(16-23(20)15-24-23)14-17-8-4-3-5-9-17/h3-5,8-10,19-20,24H,2,6-7,11-16H2,1H3/t19-,20+,22+,23-/m0/s1
InChIKeyDNEGZZADIYMQMY-JVSAHFFESA-N
XLogP3.28
TPSA51.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate?
The IUPAC name of ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate (CID 162367655) is ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate?
The canonical SMILES for ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate is CCOC(=O)[C@@]12CCCC=C1[C@@H]1[C@H](CC2)N(Cc2ccccc2)C[C@@]12CN2.
What is the InChIKey of ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate?
The InChIKey is DNEGZZADIYMQMY-JVSAHFFESA-N. The full InChI is InChI=1S/C23H30N2O2/c1-2-27-21(26)22-12-7-6-10-18(22)20-19(11-13-22)25(16-23(20)15-24-23)14-17-8-4-3-5-9-17/h3-5,8-10,19-20,24H,2,6-7,11-16H2,1H3/t19-,20+,22+,23-/m0/s1.
What are the key properties of ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate?
ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,5aR,9bR)-3-benzylspiro[2,3a,4,5,6,7,8,9b-octahydrobenzo[e]indole-1,2'-aziridine]-5a-carboxylate is sourced from PubChem (CID 162367655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).