tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate

C20H25NO4 — CID 166685528

IUPACtert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C)C(=CC2=O)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H25NO4/c1-12-11-21(18(23)25-19(2,3)4)17-10-16(22)14-8-7-13(24-6)9-15(14)20(12,17)5/h7-10,12H,11H2,1-6H3/t12-,20-/m1/s1
InChIKeyVCIQWGMLJGNVQG-MPBGBICISA-N
MW343.42 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 166685528) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID166685528
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCOc1ccc2c(c1)[C@]1(C)C(=CC2=O)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C20H25NO4/c1-12-11-21(18(23)25-19(2,3)4)17-10-16(22)14-8-7-13(24-6)9-15(14)20(12,17)5/h7-10,12H,11H2,1-6H3/t12-,20-/m1/s1
InChIKeyVCIQWGMLJGNVQG-MPBGBICISA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 166685528) is tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate is COc1ccc2c(c1)[C@]1(C)C(=CC2=O)N(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is VCIQWGMLJGNVQG-MPBGBICISA-N. The full InChI is InChI=1S/C20H25NO4/c1-12-11-21(18(23)25-19(2,3)4)17-10-16(22)14-8-7-13(24-6)9-15(14)20(12,17)5/h7-10,12H,11H2,1-6H3/t12-,20-/m1/s1.
What are the key properties of tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 166685528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).