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

C36H37F3N2O4 — CID 59426096

IUPAC1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C36H37F3N2O4/c1-22(23-5-6-23)44-35(42)40-27-13-9-25(10-14-27)34-33(24-7-11-26(12-8-24)36(37,38)39)31-16-15-30(45-29-17-19-43-20-18-29)21-32(31)41(34)28-3-2-4-28/h7-16,21-23,28-29H,2-6,17-20H2,1H3,(H,40,42)
InChIKeyKFDLMUZCYLDAMS-UHFFFAOYSA-N
MW618.70 g/mol
LogP9.62
Rot. Bonds8

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

1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate (PubChem CID 59426096) has the molecular formula C36H37F3N2O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate
PubChem CID59426096
Molecular FormulaC36H37F3N2O4
Molecular Weight618.70 g/mol
Exact Mass618.27
IUPAC Name1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
InChIInChI=1S/C36H37F3N2O4/c1-22(23-5-6-23)44-35(42)40-27-13-9-25(10-14-27)34-33(24-7-11-26(12-8-24)36(37,38)39)31-16-15-30(45-29-17-19-43-20-18-29)21-32(31)41(34)28-3-2-4-28/h7-16,21-23,28-29H,2-6,17-20H2,1H3,(H,40,42)
InChIKeyKFDLMUZCYLDAMS-UHFFFAOYSA-N
XLogP9.62
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 59.62
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-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate (CID 59426096) is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
The canonical SMILES for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
The InChIKey is KFDLMUZCYLDAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N2O4/c1-22(23-5-6-23)44-35(42)40-27-13-9-25(10-14-27)34-33(24-7-11-26(12-8-24)36(37,38)39)31-16-15-30(45-29-17-19-43-20-18-29)21-32(31)41(34)28-3-2-4-28/h7-16,21-23,28-29H,2-6,17-20H2,1H3,(H,40,42).
What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate?
1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate has a molecular weight of 618.70 g/mol, XLogP of 9.62, 8 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-[4-(trifluoromethyl)phenyl]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).