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

C33H33F3N2O3 — CID 59425337

IUPAC1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C33H33F3N2O3/c1-3-40-27-17-18-28-29(19-27)38(26-5-4-6-26)31(30(28)22-9-13-24(14-10-22)33(34,35)36)23-11-15-25(16-12-23)37-32(39)41-20(2)21-7-8-21/h9-21,26H,3-8H2,1-2H3,(H,37,39)
InChIKeyQJNVBWMXAOEYOE-UHFFFAOYSA-N
MW562.63 g/mol
LogP9.46
Rot. Bonds8

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

1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate (PubChem CID 59425337) has the molecular formula C33H33F3N2O3 and a molecular weight of 562.63 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate
PubChem CID59425337
Molecular FormulaC33H33F3N2O3
Molecular Weight562.63 g/mol
Exact Mass562.24
IUPAC Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate
SMILESCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(NC(=O)OC(C)C4CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C33H33F3N2O3/c1-3-40-27-17-18-28-29(19-27)38(26-5-4-6-26)31(30(28)22-9-13-24(14-10-22)33(34,35)36)23-11-15-25(16-12-23)37-32(39)41-20(2)21-7-8-21/h9-21,26H,3-8H2,1-2H3,(H,37,39)
InChIKeyQJNVBWMXAOEYOE-UHFFFAOYSA-N
XLogP9.46
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 59.46
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-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate (CID 59425337) is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate is CCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)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-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
The InChIKey is QJNVBWMXAOEYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O3/c1-3-40-27-17-18-28-29(19-27)38(26-5-4-6-26)31(30(28)22-9-13-24(14-10-22)33(34,35)36)23-11-15-25(16-12-23)37-32(39)41-20(2)21-7-8-21/h9-21,26H,3-8H2,1-2H3,(H,37,39).
What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate has a molecular weight of 562.63 g/mol, XLogP of 9.46, 8 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-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).