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

C32H33F3N2O4 — CID 59424919

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

1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate (PubChem CID 59424919) has the molecular formula C32H33F3N2O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate
• PubChem CID: 59424919
• Molecular Formula: C32H33F3N2O4
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.24
• IUPAC Name: 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1
• InChI: InChI=1S/C32H33F3N2O4/c1-20(21-5-6-21)40-31(38)36-23-9-7-22(8-10-23)30-28(13-16-32(33,34)35)27-12-11-26(41-25-14-17-39-18-15-25)19-29(27)37(30)24-3-2-4-24/h7-12,19-21,24-25H,2-6,14-15,17-18H2,1H3,(H,36,38)
• InChIKey: RNFPQVUZCBVFTI-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?

The IUPAC name of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate (CID 59424919) is 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?

The canonical SMILES for 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#CC(F)(F)F)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)C1CC1.

What is the InChIKey of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?

The InChIKey is RNFPQVUZCBVFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O4/c1-20(21-5-6-21)40-31(38)36-23-9-7-22(8-10-23)30-28(13-16-32(33,34)35)27-12-11-26(41-25-14-17-39-18-15-25)19-29(27)37(30)24-3-2-4-24/h7-12,19-21,24-25H,2-6,14-15,17-18H2,1H3,(H,36,38).

What are the key properties of 1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate?

1-cyclopropylethyl N-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate has a molecular weight of 566.62 g/mol, XLogP of 7.85, 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-(3,3,3-trifluoroprop-1-ynyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59424919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).