1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile

C29H25F3N4O2 — CID 59425221

About 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile

1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile (PubChem CID 59425221) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile
• PubChem CID: 59425221
• Molecular Formula: C29H25F3N4O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile
• SMILES: N#Cc1c(-c2ccc(-c3nccc(C(F)(F)F)n3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
• InChI: InChI=1S/C29H25F3N4O2/c30-29(31,32)26-10-13-34-28(35-26)19-6-4-18(5-7-19)27-24(17-33)23-9-8-22(38-21-11-14-37-15-12-21)16-25(23)36(27)20-2-1-3-20/h4-10,13,16,20-21H,1-3,11-12,14-15H2
• InChIKey: DMTTYOUDMQWFEG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 72.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile?

The IUPAC name of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile (CID 59425221) is 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile.

What is the SMILES notation for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile?

The canonical SMILES for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile is N#Cc1c(-c2ccc(-c3nccc(C(F)(F)F)n3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.

What is the InChIKey of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile?

The InChIKey is DMTTYOUDMQWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c30-29(31,32)26-10-13-34-28(35-26)19-6-4-18(5-7-19)27-24(17-33)23-9-8-22(38-21-11-14-37-15-12-21)16-25(23)36(27)20-2-1-3-20/h4-10,13,16,20-21H,1-3,11-12,14-15H2.

What are the key properties of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile?

1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile has a molecular weight of 518.54 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59425221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).