3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one

C34H37F3N2O3 — CID 161040976

About 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one

3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one (PubChem CID 161040976) has the molecular formula C34H37F3N2O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one
• PubChem CID: 161040976
• Molecular Formula: C34H37F3N2O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.28
• IUPAC Name: 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one
• SMILES: COC1=C(CCC(=O)c2c(C)n(C(C)C3CCNC(c4cccc(C(F)(F)F)c4)C3)c3ccccc23)C(=O)CC(C)=C1
• InChI: InChI=1S/C34H37F3N2O3/c1-20-16-31(41)27(32(17-20)42-4)12-13-30(40)33-22(3)39(29-11-6-5-10-26(29)33)21(2)23-14-15-38-28(19-23)24-8-7-9-25(18-24)34(35,36)37/h5-11,17-18,21,23,28,38H,12-16,19H2,1-4H3
• InChIKey: UAWLZIIEROTDNZ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

The IUPAC name of 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one (CID 161040976) is 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one.

What is the SMILES notation for 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

The canonical SMILES for 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one is COC1=C(CCC(=O)c2c(C)n(C(C)C3CCNC(c4cccc(C(F)(F)F)c4)C3)c3ccccc23)C(=O)CC(C)=C1.

What is the InChIKey of 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

The InChIKey is UAWLZIIEROTDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N2O3/c1-20-16-31(41)27(32(17-20)42-4)12-13-30(40)33-22(3)39(29-11-6-5-10-26(29)33)21(2)23-14-15-38-28(19-23)24-8-7-9-25(18-24)34(35,36)37/h5-11,17-18,21,23,28,38H,12-16,19H2,1-4H3.

What are the key properties of 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one?

3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one has a molecular weight of 578.68 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-methyl-2-[3-[2-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]indol-3-yl]-3-oxopropyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 161040976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).