2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C61H70F4N8O2 — CID 87726277

IUPAC2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2c(-c3ccccc3)c(CN3CCC(c4c(F)cccc4F)CC3)c3ccccc32)CC1.Cc1c(CN2CCC(c3c(F)cccc3F)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C33H36F2N4O.C28H34F2N4O/c1-36-18-20-38(21-19-36)31(40)23-39-30-13-6-5-10-26(30)27(33(39)25-8-3-2-4-9-25)22-37-16-14-24(15-17-37)32-28(34)11-7-12-29(32)35;1-20-23(18-32-12-10-21(11-13-32)28-24(29)7-5-8-25(28)30)22-6-3-4-9-26(22)34(20)19-27(35)33-16-14-31(2)15-17-33/h2-13,24H,14-23H2,1H3;3-9,21H,10-19H2,1-2H3
InChIKeyGXYCVQLHJRJTTI-UHFFFAOYSA-N
MW1023.28 g/mol
LogP10.12
Rot. Bonds11

About 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 87726277) has the molecular formula C61H70F4N8O2 and a molecular weight of 1023.28 g/mol. Its IUPAC name is 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID87726277
Molecular FormulaC61H70F4N8O2
Molecular Weight1023.28 g/mol
Exact Mass1022.56
IUPAC Name2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2c(-c3ccccc3)c(CN3CCC(c4c(F)cccc4F)CC3)c3ccccc32)CC1.Cc1c(CN2CCC(c3c(F)cccc3F)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C33H36F2N4O.C28H34F2N4O/c1-36-18-20-38(21-19-36)31(40)23-39-30-13-6-5-10-26(30)27(33(39)25-8-3-2-4-9-25)22-37-16-14-24(15-17-37)32-28(34)11-7-12-29(32)35;1-20-23(18-32-12-10-21(11-13-32)28-24(29)7-5-8-25(28)30)22-6-3-4-9-26(22)34(20)19-27(35)33-16-14-31(2)15-17-33/h2-13,24H,14-23H2,1H3;3-9,21H,10-19H2,1-2H3
InChIKeyGXYCVQLHJRJTTI-UHFFFAOYSA-N
XLogP10.12
TPSA63.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.28
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 87726277) is 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2c(-c3ccccc3)c(CN3CCC(c4c(F)cccc4F)CC3)c3ccccc32)CC1.Cc1c(CN2CCC(c3c(F)cccc3F)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GXYCVQLHJRJTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O.C28H34F2N4O/c1-36-18-20-38(21-19-36)31(40)23-39-30-13-6-5-10-26(30)27(33(39)25-8-3-2-4-9-25)22-37-16-14-24(15-17-37)32-28(34)11-7-12-29(32)35;1-20-23(18-32-12-10-21(11-13-32)28-24(29)7-5-8-25(28)30)22-6-3-4-9-26(22)34(20)19-27(35)33-16-14-31(2)15-17-33/h2-13,24H,14-23H2,1H3;3-9,21H,10-19H2,1-2H3.
What are the key properties of 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 1023.28 g/mol, XLogP of 10.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 87726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).