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

C27H29F3N2O3 — CID 59425399

IUPAC1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(C(F)(F)F)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C27H29F3N2O3/c1-3-34-21-13-14-22-23(15-21)32(20-5-4-6-20)25(24(22)27(28,29)30)18-9-11-19(12-10-18)31-26(33)35-16(2)17-7-8-17/h9-17,20H,3-8H2,1-2H3,(H,31,33)
InChIKeyQHPIESAXKCDBHM-UHFFFAOYSA-N
MW486.53 g/mol
LogP7.80
Rot. Bonds7

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

1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate (PubChem CID 59425399) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate
PubChem CID59425399
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(C(F)(F)F)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C27H29F3N2O3/c1-3-34-21-13-14-22-23(15-21)32(20-5-4-6-20)25(24(22)27(28,29)30)18-9-11-19(12-10-18)31-26(33)35-16(2)17-7-8-17/h9-17,20H,3-8H2,1-2H3,(H,31,33)
InChIKeyQHPIESAXKCDBHM-UHFFFAOYSA-N
XLogP7.80
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate (CID 59425399) is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate is CCOc1ccc2c(C(F)(F)F)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The InChIKey is QHPIESAXKCDBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-3-34-21-13-14-22-23(15-21)32(20-5-4-6-20)25(24(22)27(28,29)30)18-9-11-19(12-10-18)31-26(33)35-16(2)17-7-8-17/h9-17,20H,3-8H2,1-2H3,(H,31,33).
What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate has a molecular weight of 486.53 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-(trifluoromethyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).