[1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate

C31H36N4O6 — CID 71575318

About [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate

[1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (PubChem CID 71575318) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
• PubChem CID: 71575318
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(OC)c(OC)c2)n2c1Cc1c(n(C)c3ccccc13)C2
• InChI: InChI=1S/C31H36N4O6/c1-6-32-30(36)40-17-22-23(18-41-31(37)33-7-2)29(19-12-13-27(38-4)28(14-19)39-5)35-16-26-21(15-25(22)35)20-10-8-9-11-24(20)34(26)3/h8-14H,6-7,15-18H2,1-5H3,(H,32,36)(H,33,37)
• InChIKey: PGHKOBBHJVXSAP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

The IUPAC name of [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (CID 71575318) is [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.

What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

The canonical SMILES for [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(OC)c(OC)c2)n2c1Cc1c(n(C)c3ccccc13)C2.

What is the InChIKey of [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

The InChIKey is PGHKOBBHJVXSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-6-32-30(36)40-17-22-23(18-41-31(37)33-7-2)29(19-12-13-27(38-4)28(14-19)39-5)35-16-26-21(15-25(22)35)20-10-8-9-11-24(20)34(26)3/h8-14H,6-7,15-18H2,1-5H3,(H,32,36)(H,33,37).

What are the key properties of [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

[1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate has a molecular weight of 560.65 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,4-dimethoxyphenyl)-2-(ethylcarbamoyloxymethyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 71575318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).