1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C33H30F3N3O4 — CID 59425023

IUPAC1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H30F3N3O4/c1-20(21-2-6-23(7-3-21)33(34,35)36)42-32(40)38-24-8-4-22(5-9-24)31-29(19-37)28-13-12-27(43-26-14-16-41-17-15-26)18-30(28)39(31)25-10-11-25/h2-9,12-13,18,20,25-26H,10-11,14-17H2,1H3,(H,38,40)
InChIKeyFHFLRGIYDWGDJZ-UHFFFAOYSA-N
MW589.61 g/mol
LogP8.40
Rot. Bonds7

About 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425023) has the molecular formula C33H30F3N3O4 and a molecular weight of 589.61 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
PubChem CID59425023
Molecular FormulaC33H30F3N3O4
Molecular Weight589.61 g/mol
Exact Mass589.22
IUPAC Name1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H30F3N3O4/c1-20(21-2-6-23(7-3-21)33(34,35)36)42-32(40)38-24-8-4-22(5-9-24)31-29(19-37)28-13-12-27(43-26-14-16-41-17-15-26)18-30(28)39(31)25-10-11-25/h2-9,12-13,18,20,25-26H,10-11,14-17H2,1H3,(H,38,40)
InChIKeyFHFLRGIYDWGDJZ-UHFFFAOYSA-N
XLogP8.40
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 59425023) is 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
The InChIKey is FHFLRGIYDWGDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O4/c1-20(21-2-6-23(7-3-21)33(34,35)36)42-32(40)38-24-8-4-22(5-9-24)31-29(19-37)28-13-12-27(43-26-14-16-41-17-15-26)18-30(28)39(31)25-10-11-25/h2-9,12-13,18,20,25-26H,10-11,14-17H2,1H3,(H,38,40).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?
1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 589.61 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).