[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

C29H27F4N3O3 — CID 66920323

IUPAC[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN3O.C2HF3O2/c1-19-20(8-7-12-23(19)28)18-25-26(27(32)30-16-14-29-15-17-30)22-11-5-6-13-24(22)31(25)21-9-3-2-4-10-21;3-2(4,5)1(6)7/h2-13,29H,14-18H2,1H3;(H,6,7)
InChIKeyLJRYGUXMUTXSQA-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.35
Rot. Bonds4

About [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 66920323) has the molecular formula C29H27F4N3O3 and a molecular weight of 541.55 g/mol. Its IUPAC name is [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID66920323
Molecular FormulaC29H27F4N3O3
Molecular Weight541.55 g/mol
Exact Mass541.20
IUPAC Name[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN3O.C2HF3O2/c1-19-20(8-7-12-23(19)28)18-25-26(27(32)30-16-14-29-15-17-30)22-11-5-6-13-24(22)31(25)21-9-3-2-4-10-21;3-2(4,5)1(6)7/h2-13,29H,14-18H2,1H3;(H,6,7)
InChIKeyLJRYGUXMUTXSQA-UHFFFAOYSA-N
XLogP5.35
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.35
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-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 66920323) is [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LJRYGUXMUTXSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O.C2HF3O2/c1-19-20(8-7-12-23(19)28)18-25-26(27(32)30-16-14-29-15-17-30)22-11-5-6-13-24(22)31(25)21-9-3-2-4-10-21;3-2(4,5)1(6)7/h2-13,29H,14-18H2,1H3;(H,6,7).
What are the key properties of [2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 541.55 g/mol, XLogP of 5.35, 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-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66920323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).