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

C29H31FN4O4 — CID 71575207

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

[2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (PubChem CID 71575207) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is [2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
• PubChem CID: 71575207
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: [2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(F)cc2)n2c1Cc1c(n(C)c3ccccc13)C2
• InChI: InChI=1S/C29H31FN4O4/c1-4-31-28(35)37-16-22-23(17-38-29(36)32-5-2)27(18-10-12-19(30)13-11-18)34-15-26-21(14-25(22)34)20-8-6-7-9-24(20)33(26)3/h6-13H,4-5,14-17H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: XBTFUOSKUIKOGC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (CID 71575207) is [2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.

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

The canonical SMILES for [2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(F)cc2)n2c1Cc1c(n(C)c3ccccc13)C2.

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

The InChIKey is XBTFUOSKUIKOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-4-31-28(35)37-16-22-23(17-38-29(36)32-5-2)27(18-10-12-19(30)13-11-18)34-15-26-21(14-25(22)34)20-8-6-7-9-24(20)33(26)3/h6-13H,4-5,14-17H2,1-3H3,(H,31,35)(H,32,36).

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

[2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate has a molecular weight of 518.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(ethylcarbamoyloxymethyl)-1-(4-fluorophenyl)-9-methyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 71575207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).