3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

C28H25Cl2FN4O3 — CID 57479199

IUPAC3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(F)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C28H25Cl2FN4O3/c1-17(36)34-9-11-35(12-10-34)26(37)22-7-6-21(31)15-24(22)33-28(16-18-3-2-4-19(29)13-18)23-8-5-20(30)14-25(23)32-27(28)38/h2-8,13-15,33H,9-12,16H2,1H3,(H,32,38)
InChIKeyYAYBLDRZSHKCPS-UHFFFAOYSA-N
MW555.44 g/mol
LogP4.94
Rot. Bonds5

About 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (PubChem CID 57479199) has the molecular formula C28H25Cl2FN4O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
PubChem CID57479199
Molecular FormulaC28H25Cl2FN4O3
Molecular Weight555.44 g/mol
Exact Mass554.13
IUPAC Name3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(F)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C28H25Cl2FN4O3/c1-17(36)34-9-11-35(12-10-34)26(37)22-7-6-21(31)15-24(22)33-28(16-18-3-2-4-19(29)13-18)23-8-5-20(30)14-25(23)32-27(28)38/h2-8,13-15,33H,9-12,16H2,1H3,(H,32,38)
InChIKeyYAYBLDRZSHKCPS-UHFFFAOYSA-N
XLogP4.94
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The IUPAC name of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (CID 57479199) is 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.
What is the SMILES notation for 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The canonical SMILES for 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is CC(=O)N1CCN(C(=O)c2ccc(F)cc2NC2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The InChIKey is YAYBLDRZSHKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O3/c1-17(36)34-9-11-35(12-10-34)26(37)22-7-6-21(31)15-24(22)33-28(16-18-3-2-4-19(29)13-18)23-8-5-20(30)14-25(23)32-27(28)38/h2-8,13-15,33H,9-12,16H2,1H3,(H,32,38).
What are the key properties of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one has a molecular weight of 555.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is sourced from PubChem (CID 57479199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).