methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

C21H20N2O4 — CID 23204505

IUPACmethyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC3OCCOC3C2)n1
InChIInChI=1S/C21H20N2O4/c1-25-21(24)16-11-14-13-4-2-3-5-15(13)22-20(14)19(23-16)12-6-7-17-18(10-12)27-9-8-26-17/h2-7,11-12,17-18,22H,8-10H2,1H3
InChIKeyIIFLZPSRJQJSPE-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.33
Rot. Bonds2

About methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 23204505) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID23204505
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC3OCCOC3C2)n1
InChIInChI=1S/C21H20N2O4/c1-25-21(24)16-11-14-13-4-2-3-5-15(13)22-20(14)19(23-16)12-6-7-17-18(10-12)27-9-8-26-17/h2-7,11-12,17-18,22H,8-10H2,1H3
InChIKeyIIFLZPSRJQJSPE-UHFFFAOYSA-N
XLogP3.33
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-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 methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 23204505) is methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(C2C=CC3OCCOC3C2)n1.
What is the InChIKey of methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IIFLZPSRJQJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-21(24)16-11-14-13-4-2-3-5-15(13)22-20(14)19(23-16)12-6-7-17-18(10-12)27-9-8-26-17/h2-7,11-12,17-18,22H,8-10H2,1H3.
What are the key properties of methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3,4a,7,8,8a-hexahydro-1,4-benzodioxin-7-yl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23204505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).