[2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone

C26H30FN3O2 — CID 52940901

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCOCC1
InChIInChI=1S/C26H30FN3O2/c1-18-19(5-4-7-22(18)27)17-24-25(26(31)29-13-11-28-12-14-29)21-6-2-3-8-23(21)30(24)20-9-15-32-16-10-20/h2-8,20,28H,9-17H2,1H3
InChIKeyPJHOTDYSRPDAKE-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.08
Rot. Bonds4

About [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone (PubChem CID 52940901) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone
PubChem CID52940901
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCOCC1
InChIInChI=1S/C26H30FN3O2/c1-18-19(5-4-7-22(18)27)17-24-25(26(31)29-13-11-28-12-14-29)21-6-2-3-8-23(21)30(24)20-9-15-32-16-10-20/h2-8,20,28H,9-17H2,1H3
InChIKeyPJHOTDYSRPDAKE-UHFFFAOYSA-N
XLogP4.08
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone (CID 52940901) is [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCOCC1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is PJHOTDYSRPDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-18-19(5-4-7-22(18)27)17-24-25(26(31)29-13-11-28-12-14-29)21-6-2-3-8-23(21)30(24)20-9-15-32-16-10-20/h2-8,20,28H,9-17H2,1H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 435.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)indol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 52940901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).