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

C25H27N3O6 — CID 42600611

IUPAC[1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)c(OC)c2)n2c1Cc1ccccc1-2
InChIInChI=1S/C25H27N3O6/c1-26-24(29)33-13-17-18(14-34-25(30)27-2)23(16-9-10-21(31-3)22(12-16)32-4)28-19-8-6-5-7-15(19)11-20(17)28/h5-10,12H,11,13-14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyHEOOWXKHFLQTEL-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.78
Rot. Bonds7

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

[1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (PubChem CID 42600611) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
PubChem CID42600611
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name[1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)c(OC)c2)n2c1Cc1ccccc1-2
InChIInChI=1S/C25H27N3O6/c1-26-24(29)33-13-17-18(14-34-25(30)27-2)23(16-9-10-21(31-3)22(12-16)32-4)28-19-8-6-5-7-15(19)11-20(17)28/h5-10,12H,11,13-14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyHEOOWXKHFLQTEL-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

[1-(3,4-dimethoxyphenyl)-3-methyl-4H-pyrrolo[1,2-a]indol-2-yl]methyl N-methylcarbamate
CID 123526673
(1-ethyl-3-methyl-4H-pyrrolo[1,2-a]indol-2-yl)methyl N-methylcarbamate
CID 123620252
(1-methyl-3-phenyl-5,10-dihydropyrrolo[1,2-b]isoquinolin-2-yl)methyl N-methylcarbamate
CID 123623723
[3-(3,4-difluorophenyl)-2-(ethylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-ethylcarbamate
CID 53322044
[3-(3,4-difluorophenyl)-2-(propylcarbamoyloxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methyl N-propylcarbamate
CID 42598404
3-(3,4-dimethoxyphenyl)phenol
CID 39231875
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]benzamide
CID 10594629
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-oxadiazole
CID 110653233

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (CID 42600611) is [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)c(OC)c2)n2c1Cc1ccccc1-2.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The InChIKey is HEOOWXKHFLQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-26-24(29)33-13-17-18(14-34-25(30)27-2)23(16-9-10-21(31-3)22(12-16)32-4)28-19-8-6-5-7-15(19)11-20(17)28/h5-10,12H,11,13-14H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of [1-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
[1-(3,4-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-(3,4-dimethoxyphenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42600611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).