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

C23H21F2N3O4 — CID 42600608

IUPAC[1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1-2
InChIInChI=1S/C23H21F2N3O4/c1-26-22(29)31-11-15-16(12-32-23(30)27-2)21(14-7-8-17(24)18(25)9-14)28-19-6-4-3-5-13(19)10-20(15)28/h3-9H,10-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyGNXIOJLJGPGRBY-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.04
Rot. Bonds5

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

[1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (PubChem CID 42600608) has the molecular formula C23H21F2N3O4 and a molecular weight of 441.43 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
PubChem CID42600608
Molecular FormulaC23H21F2N3O4
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name[1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1-2
InChIInChI=1S/C23H21F2N3O4/c1-26-22(29)31-11-15-16(12-32-23(30)27-2)21(14-7-8-17(24)18(25)9-14)28-19-6-4-3-5-13(19)10-20(15)28/h3-9H,10-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyGNXIOJLJGPGRBY-UHFFFAOYSA-N
XLogP4.04
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The IUPAC name of [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate (CID 42600608) is [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate.
What is the SMILES notation for [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The canonical SMILES for [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1-2.
What is the InChIKey of [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
The InChIKey is GNXIOJLJGPGRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4/c1-26-22(29)31-11-15-16(12-32-23(30)27-2)21(14-7-8-17(24)18(25)9-14)28-19-6-4-3-5-13(19)10-20(15)28/h3-9H,10-12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate?
[1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate has a molecular weight of 441.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-2-(methylcarbamoyloxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 42600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).