[2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone

C27H25F2N3O2 — CID 58147508

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H25F2N3O2/c1-17-18(3-2-4-23(17)29)15-25-26(27(34)31-13-11-30-12-14-31)22-10-9-21(33)16-24(22)32(25)20-7-5-19(28)6-8-20/h2-10,16,30,33H,11-15H2,1H3
InChIKeyWLFBILCLZOFEQF-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.56
Rot. Bonds4

About [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 58147508) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone
PubChem CID58147508
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H25F2N3O2/c1-17-18(3-2-4-23(17)29)15-25-26(27(34)31-13-11-30-12-14-31)22-10-9-21(33)16-24(22)32(25)20-7-5-19(28)6-8-20/h2-10,16,30,33H,11-15H2,1H3
InChIKeyWLFBILCLZOFEQF-UHFFFAOYSA-N
XLogP4.56
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone (CID 58147508) is [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccc(F)cc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is WLFBILCLZOFEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-17-18(3-2-4-23(17)29)15-25-26(27(34)31-13-11-30-12-14-31)22-10-9-21(33)16-24(22)32(25)20-7-5-19(28)6-8-20/h2-10,16,30,33H,11-15H2,1H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 461.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(4-fluorophenyl)-6-hydroxyindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58147508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).