[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone

C28H28FN3O2 — CID 58147510

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(CO)ccc2n1-c1ccccc1
InChIInChI=1S/C28H28FN3O2/c1-19-21(6-5-9-24(19)29)17-26-27(28(34)31-14-12-30-13-15-31)23-16-20(18-33)10-11-25(23)32(26)22-7-3-2-4-8-22/h2-11,16,30,33H,12-15,17-18H2,1H3
InChIKeyZMUBHVLESVAVAD-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.21
Rot. Bonds5

About [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 58147510) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID58147510
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(CO)ccc2n1-c1ccccc1
InChIInChI=1S/C28H28FN3O2/c1-19-21(6-5-9-24(19)29)17-26-27(28(34)31-14-12-30-13-15-31)23-16-20(18-33)10-11-25(23)32(26)22-7-3-2-4-8-22/h2-11,16,30,33H,12-15,17-18H2,1H3
InChIKeyZMUBHVLESVAVAD-UHFFFAOYSA-N
XLogP4.21
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.21
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]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone (CID 58147510) is [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(CO)ccc2n1-c1ccccc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is ZMUBHVLESVAVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19-21(6-5-9-24(19)29)17-26-27(28(34)31-14-12-30-13-15-31)23-16-20(18-33)10-11-25(23)32(26)22-7-3-2-4-8-22/h2-11,16,30,33H,12-15,17-18H2,1H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 457.55 g/mol, XLogP of 4.21, 5 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]-5-(hydroxymethyl)-1-phenylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58147510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).