6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one

C21H21ClF2N4O2 — CID 58467417

IUPAC6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2ccc(NCC(=O)N3CCN(c4cc(F)c(Cl)c(F)c4)CC3)cc21
InChIInChI=1S/C21H21ClF2N4O2/c1-26-18-9-14(3-2-13(18)8-19(26)29)25-12-20(30)28-6-4-27(5-7-28)15-10-16(23)21(22)17(24)11-15/h2-3,9-11,25H,4-8,12H2,1H3
InChIKeyXIHYQNPEWPHNCZ-UHFFFAOYSA-N
MW434.87 g/mol
LogP2.90
Rot. Bonds4

About 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one

6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one (PubChem CID 58467417) has the molecular formula C21H21ClF2N4O2 and a molecular weight of 434.87 g/mol. Its IUPAC name is 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
PubChem CID58467417
Molecular FormulaC21H21ClF2N4O2
Molecular Weight434.87 g/mol
Exact Mass434.13
IUPAC Name6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2ccc(NCC(=O)N3CCN(c4cc(F)c(Cl)c(F)c4)CC3)cc21
InChIInChI=1S/C21H21ClF2N4O2/c1-26-18-9-14(3-2-13(18)8-19(26)29)25-12-20(30)28-6-4-27(5-7-28)15-10-16(23)21(22)17(24)11-15/h2-3,9-11,25H,4-8,12H2,1H3
InChIKeyXIHYQNPEWPHNCZ-UHFFFAOYSA-N
XLogP2.90
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The IUPAC name of 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one (CID 58467417) is 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The canonical SMILES for 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2ccc(NCC(=O)N3CCN(c4cc(F)c(Cl)c(F)c4)CC3)cc21.
What is the InChIKey of 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
The InChIKey is XIHYQNPEWPHNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2/c1-26-18-9-14(3-2-13(18)8-19(26)29)25-12-20(30)28-6-4-27(5-7-28)15-10-16(23)21(22)17(24)11-15/h2-3,9-11,25H,4-8,12H2,1H3.
What are the key properties of 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one?
6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one has a molecular weight of 434.87 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(4-chloro-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 58467417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).