bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone

C41H40F2N4O — CID 174645811

IUPACbis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1)C1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1
InChIInChI=1S/C41H40F2N4O/c42-31-17-13-27(14-18-31)39-35(33-9-1-3-11-37(33)44-39)25-46-21-5-7-29(23-46)41(48)30-8-6-22-47(24-30)26-36-34-10-2-4-12-38(34)45-40(36)28-15-19-32(43)20-16-28/h1-4,9-20,29-30,44-45H,5-8,21-26H2
InChIKeyBZEKWRAMLGHZIT-UHFFFAOYSA-N
MW642.79 g/mol
LogP8.95
Rot. Bonds8

About bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone

bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone (PubChem CID 174645811) has the molecular formula C41H40F2N4O and a molecular weight of 642.79 g/mol. Its IUPAC name is bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Namebis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone
PubChem CID174645811
Molecular FormulaC41H40F2N4O
Molecular Weight642.79 g/mol
Exact Mass642.32
IUPAC Namebis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1)C1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1
InChIInChI=1S/C41H40F2N4O/c42-31-17-13-27(14-18-31)39-35(33-9-1-3-11-37(33)44-39)25-46-21-5-7-29(23-46)41(48)30-8-6-22-47(24-30)26-36-34-10-2-4-12-38(34)45-40(36)28-15-19-32(43)20-16-28/h1-4,9-20,29-30,44-45H,5-8,21-26H2
InChIKeyBZEKWRAMLGHZIT-UHFFFAOYSA-N
XLogP8.95
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone?
The IUPAC name of bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone (CID 174645811) is bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone.
What is the SMILES notation for bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone?
The canonical SMILES for bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone is O=C(C1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1)C1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1.
What is the InChIKey of bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone?
The InChIKey is BZEKWRAMLGHZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F2N4O/c42-31-17-13-27(14-18-31)39-35(33-9-1-3-11-37(33)44-39)25-46-21-5-7-29(23-46)41(48)30-8-6-22-47(24-30)26-36-34-10-2-4-12-38(34)45-40(36)28-15-19-32(43)20-16-28/h1-4,9-20,29-30,44-45H,5-8,21-26H2.
What are the key properties of bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone?
bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone has a molecular weight of 642.79 g/mol, XLogP of 8.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 174645811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).