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

C29H32N4O4 — CID 71575206

IUPAC[2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccccc2)n2c1Cc1c(n(C)c3ccccc13)C2
InChIInChI=1S/C29H32N4O4/c1-4-30-28(34)36-17-22-23(18-37-29(35)31-5-2)27(19-11-7-6-8-12-19)33-16-26-21(15-25(22)33)20-13-9-10-14-24(20)32(26)3/h6-14H,4-5,15-18H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYNFQXRIVCPPBGY-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.09
Rot. Bonds7

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

[2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (PubChem CID 71575206) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
PubChem CID71575206
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name[2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccccc2)n2c1Cc1c(n(C)c3ccccc13)C2
InChIInChI=1S/C29H32N4O4/c1-4-30-28(34)36-17-22-23(18-37-29(35)31-5-2)27(19-11-7-6-8-12-19)33-16-26-21(15-25(22)33)20-13-9-10-14-24(20)32(26)3/h6-14H,4-5,15-18H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyYNFQXRIVCPPBGY-UHFFFAOYSA-N
XLogP5.09
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?
The IUPAC name of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate (CID 71575206) is [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?
The canonical SMILES for [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccccc2)n2c1Cc1c(n(C)c3ccccc13)C2.
What is the InChIKey of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?
The InChIKey is YNFQXRIVCPPBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-4-30-28(34)36-17-22-23(18-37-29(35)31-5-2)27(19-11-7-6-8-12-19)33-16-26-21(15-25(22)33)20-13-9-10-14-24(20)32(26)3/h6-14H,4-5,15-18H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate?
[2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate has a molecular weight of 500.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoyloxymethyl)-9-methyl-1-phenyl-4,10-dihydroindolizino[6,7-b]indol-3-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 71575206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).