[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

C28H24ClF4N3O3 — CID 66920499

IUPAC[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1c(Cc2cc(F)ccc2Cl)n(-c2ccccc2)c2ccccc12)N1CCNCC1
InChIInChI=1S/C26H23ClFN3O.C2HF3O2/c27-22-11-10-19(28)16-18(22)17-24-25(26(32)30-14-12-29-13-15-30)21-8-4-5-9-23(21)31(24)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-11,16,29H,12-15,17H2;(H,6,7)
InChIKeyFGLNKBVLKRPZLB-UHFFFAOYSA-N
MW561.96 g/mol
LogP5.69
Rot. Bonds4

About [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid

[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 66920499) has the molecular formula C28H24ClF4N3O3 and a molecular weight of 561.96 g/mol. Its IUPAC name is [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID66920499
Molecular FormulaC28H24ClF4N3O3
Molecular Weight561.96 g/mol
Exact Mass561.14
IUPAC Name[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1c(Cc2cc(F)ccc2Cl)n(-c2ccccc2)c2ccccc12)N1CCNCC1
InChIInChI=1S/C26H23ClFN3O.C2HF3O2/c27-22-11-10-19(28)16-18(22)17-24-25(26(32)30-14-12-29-13-15-30)21-8-4-5-9-23(21)31(24)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-11,16,29H,12-15,17H2;(H,6,7)
InChIKeyFGLNKBVLKRPZLB-UHFFFAOYSA-N
XLogP5.69
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 66920499) is [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1c(Cc2cc(F)ccc2Cl)n(-c2ccccc2)c2ccccc12)N1CCNCC1.
What is the InChIKey of [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FGLNKBVLKRPZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O.C2HF3O2/c27-22-11-10-19(28)16-18(22)17-24-25(26(32)30-14-12-29-13-15-30)21-8-4-5-9-23(21)31(24)20-6-2-1-3-7-20;3-2(4,5)1(6)7/h1-11,16,29H,12-15,17H2;(H,6,7).
What are the key properties of [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 561.96 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-5-fluorophenyl)methyl]-1-phenylindol-3-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66920499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).