2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

C24H23F2N3O4 — CID 58694127

IUPAC2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C24H23F2N3O4/c1-31-11-12-32-24(30)28-16-7-5-15(6-8-16)22-20(14-27)19-10-9-18(33-23(25)26)13-21(19)29(22)17-3-2-4-17/h5-10,13,17,23H,2-4,11-12H2,1H3,(H,28,30)
InChIKeyQBMPAAUWKPJFQC-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.70
Rot. Bonds8

About 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 58694127) has the molecular formula C24H23F2N3O4 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
PubChem CID58694127
Molecular FormulaC24H23F2N3O4
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCOCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C24H23F2N3O4/c1-31-11-12-32-24(30)28-16-7-5-15(6-8-16)22-20(14-27)19-10-9-18(33-23(25)26)13-21(19)29(22)17-3-2-4-17/h5-10,13,17,23H,2-4,11-12H2,1H3,(H,28,30)
InChIKeyQBMPAAUWKPJFQC-UHFFFAOYSA-N
XLogP5.70
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (CID 58694127) is 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is COCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)cc1.
What is the InChIKey of 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is QBMPAAUWKPJFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4/c1-31-11-12-32-24(30)28-16-7-5-15(6-8-16)22-20(14-27)19-10-9-18(33-23(25)26)13-21(19)29(22)17-3-2-4-17/h5-10,13,17,23H,2-4,11-12H2,1H3,(H,28,30).
What are the key properties of 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?
2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 455.46 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[4-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 58694127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).