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

C33H36F2N4O — CID 24889970

IUPAC2-[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
InChIInChI=1S/C33H36F2N4O/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/h2-13,24H,14-23H2,1H3
InChIKeyNJFQMTIUGXANHF-UHFFFAOYSA-N
MW542.67 g/mol
LogP5.74
Rot. Bonds6

About 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-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 24889970) has the molecular formula C33H36F2N4O and a molecular weight of 542.67 g/mol. Its IUPAC name is 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-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID24889970
Molecular FormulaC33H36F2N4O
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name2-[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
InChIInChI=1S/C33H36F2N4O/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/h2-13,24H,14-23H2,1H3
InChIKeyNJFQMTIUGXANHF-UHFFFAOYSA-N
XLogP5.74
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 24889970) is 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-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 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.
What is the InChIKey of 2-[3-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NJFQMTIUGXANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O/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/h2-13,24H,14-23H2,1H3.
What are the key properties of 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-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 542.67 g/mol, XLogP of 5.74, 6 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-phenylindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 24889970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).