benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate

C20H22N2O3 — CID 11964544

IUPACbenzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCOc1ccc2c(c1)[C@@H]1CN(C(=O)OCc3ccccc3)CC[C@@H]1N2
InChIInChI=1S/C20H22N2O3/c1-24-15-7-8-18-16(11-15)17-12-22(10-9-19(17)21-18)20(23)25-13-14-5-3-2-4-6-14/h2-8,11,17,19,21H,9-10,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyFBIJKDXLMZAAFW-HKUYNNGSSA-N
MW338.41 g/mol
LogP3.62
Rot. Bonds3

About benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate

benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 11964544) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID11964544
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namebenzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCOc1ccc2c(c1)[C@@H]1CN(C(=O)OCc3ccccc3)CC[C@@H]1N2
InChIInChI=1S/C20H22N2O3/c1-24-15-7-8-18-16(11-15)17-12-22(10-9-19(17)21-18)20(23)25-13-14-5-3-2-4-6-14/h2-8,11,17,19,21H,9-10,12-13H2,1H3/t17-,19-/m0/s1
InChIKeyFBIJKDXLMZAAFW-HKUYNNGSSA-N
XLogP3.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (CID 11964544) is benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is COc1ccc2c(c1)[C@@H]1CN(C(=O)OCc3ccccc3)CC[C@@H]1N2.
What is the InChIKey of benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is FBIJKDXLMZAAFW-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-24-15-7-8-18-16(11-15)17-12-22(10-9-19(17)21-18)20(23)25-13-14-5-3-2-4-6-14/h2-8,11,17,19,21H,9-10,12-13H2,1H3/t17-,19-/m0/s1.
What are the key properties of benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,9bR)-8-methoxy-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 11964544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).