[2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone

C27H26FN3O2 — CID 52946997

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccccc1
InChIInChI=1S/C27H26FN3O2/c1-18-19(6-5-9-23(18)28)16-25-26(27(33)30-14-12-29-13-15-30)22-11-10-21(32)17-24(22)31(25)20-7-3-2-4-8-20/h2-11,17,29,32H,12-16H2,1H3
InChIKeyNMXIZGRVJQTWOP-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.42
Rot. Bonds4

About [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone

[2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 52946997) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID52946997
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccccc1
InChIInChI=1S/C27H26FN3O2/c1-18-19(6-5-9-23(18)28)16-25-26(27(33)30-14-12-29-13-15-30)22-11-10-21(32)17-24(22)31(25)20-7-3-2-4-8-20/h2-11,17,29,32H,12-16H2,1H3
InChIKeyNMXIZGRVJQTWOP-UHFFFAOYSA-N
XLogP4.42
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone 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 [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone (CID 52946997) is [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccccc1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is NMXIZGRVJQTWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-19(6-5-9-23(18)28)16-25-26(27(33)30-14-12-29-13-15-30)22-11-10-21(32)17-24(22)31(25)20-7-3-2-4-8-20/h2-11,17,29,32H,12-16H2,1H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 443.52 g/mol, XLogP of 4.42, 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]-6-hydroxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 52946997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).