1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate

C27H28F3N3O4 — CID 59425311

IUPAC1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
SMILESCCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C(F)(F)F)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C27H28F3N3O4/c1-3-35-13-14-36-21-11-12-22-23(16-31)25(33(24(22)15-21)20-5-4-6-20)18-7-9-19(10-8-18)32-26(34)37-17(2)27(28,29)30/h7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,32,34)
InChIKeyMMBPMYMUPWMHED-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.82
Rot. Bonds9

About 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate

1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425311) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
PubChem CID59425311
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
SMILESCCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C(F)(F)F)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C27H28F3N3O4/c1-3-35-13-14-36-21-11-12-22-23(16-31)25(33(24(22)15-21)20-5-4-6-20)18-7-9-19(10-8-18)32-26(34)37-17(2)27(28,29)30/h7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,32,34)
InChIKeyMMBPMYMUPWMHED-UHFFFAOYSA-N
XLogP6.82
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.82
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 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate (CID 59425311) is 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate is CCOCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OC(C)C(F)(F)F)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is MMBPMYMUPWMHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-3-35-13-14-36-21-11-12-22-23(16-31)25(33(24(22)15-21)20-5-4-6-20)18-7-9-19(10-8-18)32-26(34)37-17(2)27(28,29)30/h7-12,15,17,20H,3-6,13-14H2,1-2H3,(H,32,34).
What are the key properties of 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate?
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 515.53 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).