1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate

C30H33F3N2O4 — CID 59425818

IUPAC1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H33F3N2O4/c1-18(19-5-6-19)38-29(36)34-21-9-7-20(8-10-21)28-27(30(31,32)33)25-12-11-24(39-23-13-15-37-16-14-23)17-26(25)35(28)22-3-2-4-22/h7-12,17-19,22-23H,2-6,13-16H2,1H3,(H,34,36)
InChIKeySUKRJIUGAYNTFX-UHFFFAOYSA-N
MW542.60 g/mol
LogP7.96
Rot. Bonds7

About 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate

1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate (PubChem CID 59425818) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate
PubChem CID59425818
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(C(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C30H33F3N2O4/c1-18(19-5-6-19)38-29(36)34-21-9-7-20(8-10-21)28-27(30(31,32)33)25-12-11-24(39-23-13-15-37-16-14-23)17-26(25)35(28)22-3-2-4-22/h7-12,17-19,22-23H,2-6,13-16H2,1H3,(H,34,36)
InChIKeySUKRJIUGAYNTFX-UHFFFAOYSA-N
XLogP7.96
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate (CID 59425818) is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The InChIKey is SUKRJIUGAYNTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-18(19-5-6-19)38-29(36)34-21-9-7-20(8-10-21)28-27(30(31,32)33)25-12-11-24(39-23-13-15-37-16-14-23)17-26(25)35(28)22-3-2-4-22/h7-12,17-19,22-23H,2-6,13-16H2,1H3,(H,34,36).
What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate has a molecular weight of 542.60 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).