2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate

C21H21F3N2O3 — CID 166585852

IUPAC2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate
SMILESCCOCCNC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H21F3N2O3/c1-2-28-10-8-25-21(27)29-9-7-16-17-11-15(23)12-18(24)20(17)26-19(16)13-3-5-14(22)6-4-13/h3-6,11-12,26H,2,7-10H2,1H3,(H,25,27)
InChIKeyADNKTCDZMJPIBM-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.56
Rot. Bonds8

About 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate

2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate (PubChem CID 166585852) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate.

Molecular Properties

Compound Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate
PubChem CID166585852
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate
SMILESCCOCCNC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H21F3N2O3/c1-2-28-10-8-25-21(27)29-9-7-16-17-11-15(23)12-18(24)20(17)26-19(16)13-3-5-14(22)6-4-13/h3-6,11-12,26H,2,7-10H2,1H3,(H,25,27)
InChIKeyADNKTCDZMJPIBM-UHFFFAOYSA-N
XLogP4.56
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate?
The IUPAC name of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate (CID 166585852) is 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate.
What is the SMILES notation for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate?
The canonical SMILES for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate is CCOCCNC(=O)OCCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate?
The InChIKey is ADNKTCDZMJPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-2-28-10-8-25-21(27)29-9-7-16-17-11-15(23)12-18(24)20(17)26-19(16)13-3-5-14(22)6-4-13/h3-6,11-12,26H,2,7-10H2,1H3,(H,25,27).
What are the key properties of 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate?
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate has a molecular weight of 406.40 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-(2-ethoxyethyl)carbamate is sourced from PubChem (CID 166585852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).