[2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate

C32H38N4O7 — CID 71575319

About [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate

[2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (PubChem CID 71575319) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
• PubChem CID: 71575319
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCc1c(COC(=O)NCC)c(-c2cc(OC)c(OC)c(OC)c2)n2c1Cc1c(n(C)c3ccccc13)C2
• InChI: InChI=1S/C32H38N4O7/c1-7-33-31(37)42-17-22-23(18-43-32(38)34-8-2)29(19-13-27(39-4)30(41-6)28(14-19)40-5)36-16-26-21(15-25(22)36)20-11-9-10-12-24(20)35(26)3/h9-14H,7-8,15-18H2,1-6H3,(H,33,37)(H,34,38)
• InChIKey: MRRXFTZDJYUQQW-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 114.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

The IUPAC name of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (CID 71575319) is [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.

What is the SMILES notation for [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

The canonical SMILES for [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c(-c2cc(OC)c(OC)c(OC)c2)n2c1Cc1c(n(C)c3ccccc13)C2.

What is the InChIKey of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

The InChIKey is MRRXFTZDJYUQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-7-33-31(37)42-17-22-23(18-43-32(38)34-8-2)29(19-13-27(39-4)30(41-6)28(14-19)40-5)36-16-26-21(15-25(22)36)20-11-9-10-12-24(20)35(26)3/h9-14H,7-8,15-18H2,1-6H3,(H,33,37)(H,34,38).

What are the key properties of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?

[2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate has a molecular weight of 590.68 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(ethylcarbamoyloxymethyl)-9-methyl-1-(3,4,5-trimethoxyphenyl)-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 71575319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).