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

C23H22FN3O4 — CID 42600364

IUPAC[1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)cc2)n2c1Cc1ccccc1-2
InChIInChI=1S/C23H22FN3O4/c1-25-22(28)30-12-17-18(13-31-23(29)26-2)21(14-7-9-16(24)10-8-14)27-19-6-4-3-5-15(19)11-20(17)27/h3-10H,11-13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeySDZWHWRBZIJWEZ-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.90
Rot. Bonds5

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

[1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (PubChem CID 42600364) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
PubChem CID42600364
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name[1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)cc2)n2c1Cc1ccccc1-2
InChIInChI=1S/C23H22FN3O4/c1-25-22(28)30-12-17-18(13-31-23(29)26-2)21(14-7-9-16(24)10-8-14)27-19-6-4-3-5-15(19)11-20(17)27/h3-10H,11-13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeySDZWHWRBZIJWEZ-UHFFFAOYSA-N
XLogP3.90
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The IUPAC name of [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (CID 42600364) is [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The canonical SMILES for [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)cc2)n2c1Cc1ccccc1-2.
What is the InChIKey of [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The InChIKey is SDZWHWRBZIJWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-25-22(28)30-12-17-18(13-31-23(29)26-2)21(14-7-9-16(24)10-8-14)27-19-6-4-3-5-15(19)11-20(17)27/h3-10H,11-13H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
[1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate has a molecular weight of 423.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42600364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).