[1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate

C25H27N3O6 — CID 42600612

IUPAC[1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2c(OC)cccc2OC)n2c1Cc1ccccc1-2
InChIInChI=1S/C25H27N3O6/c1-26-24(29)33-13-16-17(14-34-25(30)27-2)23(22-20(31-3)10-7-11-21(22)32-4)28-18-9-6-5-8-15(18)12-19(16)28/h5-11H,12-14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyDKIBYHAIZNNYSP-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.78
Rot. Bonds7

About [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate

[1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (PubChem CID 42600612) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
PubChem CID42600612
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2c(OC)cccc2OC)n2c1Cc1ccccc1-2
InChIInChI=1S/C25H27N3O6/c1-26-24(29)33-13-16-17(14-34-25(30)27-2)23(22-20(31-3)10-7-11-21(22)32-4)28-18-9-6-5-8-15(18)12-19(16)28/h5-11H,12-14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyDKIBYHAIZNNYSP-UHFFFAOYSA-N
XLogP3.78
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(hydroxymethyl)-1-(2-methoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
CID 42599378
[1-methyl-3-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-2-yl]methyl N-methylcarbamate
CID 42600358
[1-ethyl-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600359
[2-(methylcarbamoyloxymethyl)-1-phenyl-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600363
[1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600364
[1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600608
[1-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600609
[1-(2-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600610
[1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600611
[6-methoxy-1-(4-methoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600863
[1-(2,6-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
CID 42599381
[2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
CID 42600862

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The IUPAC name of [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (CID 42600612) is [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.
What is the SMILES notation for [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The canonical SMILES for [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2c(OC)cccc2OC)n2c1Cc1ccccc1-2.
What is the InChIKey of [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The InChIKey is DKIBYHAIZNNYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-26-24(29)33-13-16-17(14-34-25(30)27-2)23(22-20(31-3)10-7-11-21(22)32-4)28-18-9-6-5-8-15(18)12-19(16)28/h5-11H,12-14H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
[1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate has a molecular weight of 465.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42600612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).