methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate

C20H19F2N3O2 — CID 155568920

IUPACmethyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
SMILESC/N=C(/c1[nH]c2ccccc2c1CCNC(=O)OC)c1c(F)cccc1F
InChIInChI=1S/C20H19F2N3O2/c1-23-19(17-14(21)7-5-8-15(17)22)18-13(10-11-24-20(26)27-2)12-6-3-4-9-16(12)25-18/h3-9,25H,10-11H2,1-2H3,(H,24,26)/b23-19+
InChIKeyVYXRHNOVFKPTHB-FCDQGJHFSA-N
MW371.39 g/mol
LogP3.81
Rot. Bonds5

About methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate

methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate (PubChem CID 155568920) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
PubChem CID155568920
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namemethyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
SMILESC/N=C(/c1[nH]c2ccccc2c1CCNC(=O)OC)c1c(F)cccc1F
InChIInChI=1S/C20H19F2N3O2/c1-23-19(17-14(21)7-5-8-15(17)22)18-13(10-11-24-20(26)27-2)12-6-3-4-9-16(12)25-18/h3-9,25H,10-11H2,1-2H3,(H,24,26)/b23-19+
InChIKeyVYXRHNOVFKPTHB-FCDQGJHFSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate (CID 155568920) is methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate is C/N=C(/c1[nH]c2ccccc2c1CCNC(=O)OC)c1c(F)cccc1F.
What is the InChIKey of methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is VYXRHNOVFKPTHB-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-23-19(17-14(21)7-5-8-15(17)22)18-13(10-11-24-20(26)27-2)12-6-3-4-9-16(12)25-18/h3-9,25H,10-11H2,1-2H3,(H,24,26)/b23-19+.
What are the key properties of methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 371.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 155568920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).