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

C28H28FN3O2 — CID 52943410

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C28H28FN3O2/c1-19-20(7-6-10-24(19)29)17-26-27(28(33)31-15-13-30-14-16-31)23-12-11-22(34-2)18-25(23)32(26)21-8-4-3-5-9-21/h3-12,18,30H,13-17H2,1-2H3
InChIKeyKYBHINSMPOVFDS-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.72
Rot. Bonds5

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

[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone (PubChem CID 52943410) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
PubChem CID52943410
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone
SMILESCOc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIInChI=1S/C28H28FN3O2/c1-19-20(7-6-10-24(19)29)17-26-27(28(33)31-15-13-30-14-16-31)23-12-11-22(34-2)18-25(23)32(26)21-8-4-3-5-9-21/h3-12,18,30H,13-17H2,1-2H3
InChIKeyKYBHINSMPOVFDS-UHFFFAOYSA-N
XLogP4.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.72
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]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone (CID 52943410) is [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone is COc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
The InChIKey is KYBHINSMPOVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19-20(7-6-10-24(19)29)17-26-27(28(33)31-15-13-30-14-16-31)23-12-11-22(34-2)18-25(23)32(26)21-8-4-3-5-9-21/h3-12,18,30H,13-17H2,1-2H3.
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone?
[2-[(3-fluoro-2-methylphenyl)methyl]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone has a molecular weight of 457.55 g/mol, XLogP of 4.72, 5 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]-6-methoxy-1-phenylindol-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 52943410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).