[2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate

C26H29N3O7 — CID 42600862

IUPAC[2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2cc(OC)c(OC)c(OC)c2)n2c1Cc1ccccc1-2
InChIInChI=1S/C26H29N3O7/c1-27-25(30)35-13-17-18(14-36-26(31)28-2)23(29-19-9-7-6-8-15(19)10-20(17)29)16-11-21(32-3)24(34-5)22(12-16)33-4/h6-9,11-12H,10,13-14H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyNBHTUUAPHCLNQT-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.79
Rot. Bonds8

About [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate

[2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (PubChem CID 42600862) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
PubChem CID42600862
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name[2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2cc(OC)c(OC)c(OC)c2)n2c1Cc1ccccc1-2
InChIInChI=1S/C26H29N3O7/c1-27-25(30)35-13-17-18(14-36-26(31)28-2)23(29-19-9-7-6-8-15(19)10-20(17)29)16-11-21(32-3)24(34-5)22(12-16)33-4/h6-9,11-12H,10,13-14H2,1-5H3,(H,27,30)(H,28,31)
InChIKeyNBHTUUAPHCLNQT-UHFFFAOYSA-N
XLogP3.79
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The IUPAC name of [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (CID 42600862) is [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.
What is the SMILES notation for [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The canonical SMILES for [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2cc(OC)c(OC)c(OC)c2)n2c1Cc1ccccc1-2.
What is the InChIKey of [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The InChIKey is NBHTUUAPHCLNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-27-25(30)35-13-17-18(14-36-26(31)28-2)23(29-19-9-7-6-8-15(19)10-20(17)29)16-11-21(32-3)24(34-5)22(12-16)33-4/h6-9,11-12H,10,13-14H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
[2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate has a molecular weight of 495.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoyloxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42600862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).