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

C28H34F2N4O — CID 24889971

IUPAC2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(CN2CCC(c3c(F)cccc3F)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C28H34F2N4O/c1-20-23(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/h3-9,21H,10-19H2,1-2H3
InChIKeyGCNPCHJIXIDNSK-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.38
Rot. Bonds5

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-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 24889971) has the molecular formula C28H34F2N4O and a molecular weight of 480.60 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.

Molecular Properties

Compound Name2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID24889971
Molecular FormulaC28H34F2N4O
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(CN2CCC(c3c(F)cccc3F)CC2)c2ccccc2n1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C28H34F2N4O/c1-20-23(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/h3-9,21H,10-19H2,1-2H3
InChIKeyGCNPCHJIXIDNSK-UHFFFAOYSA-N
XLogP4.38
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
The IUPAC name of 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 24889971) is 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-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?
The canonical SMILES for 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is 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?
The InChIKey is GCNPCHJIXIDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O/c1-20-23(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/h3-9,21H,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-methylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 480.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 24889971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).