methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate

C34H35ClFN3O4 — CID 67227633

About methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate

methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate (PubChem CID 67227633) has the molecular formula C34H35ClFN3O4 and a molecular weight of 604.12 g/mol. Its IUPAC name is methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
• PubChem CID: 67227633
• Molecular Formula: C34H35ClFN3O4
• Molecular Weight: 604.12 g/mol
• Exact Mass: 603.23
• IUPAC Name: methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cc2cc[nH]c2cc1F
• InChI: InChI=1S/C34H35ClFN3O4/c1-34(2)19-28(22-4-6-25(35)7-5-22)24(21-42-34)20-38-12-14-39(15-13-38)26-8-9-27(33(40)41-3)31(17-26)43-32-16-23-10-11-37-30(23)18-29(32)36/h4-11,16-18,37H,12-15,19-21H2,1-3H3
• InChIKey: XQCFVQDOTXLJJE-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 67.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.12
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

The IUPAC name of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate (CID 67227633) is methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate.

What is the SMILES notation for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

The canonical SMILES for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cc2cc[nH]c2cc1F.

What is the InChIKey of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

The InChIKey is XQCFVQDOTXLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O4/c1-34(2)19-28(22-4-6-25(35)7-5-22)24(21-42-34)20-38-12-14-39(15-13-38)26-8-9-27(33(40)41-3)31(17-26)43-32-16-23-10-11-37-30(23)18-29(32)36/h4-11,16-18,37H,12-15,19-21H2,1-3H3.

What are the key properties of methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate?

methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate has a molecular weight of 604.12 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoate is sourced from PubChem (CID 67227633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).