3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one

C21H21ClFN3O — CID 17385517

IUPAC3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
SMILESCC1CCN(CN2C(=O)/C(=N\c3ccc(F)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C21H21ClFN3O/c1-14-8-10-25(11-9-14)13-26-19-5-3-2-4-16(19)20(21(26)27)24-15-6-7-18(23)17(22)12-15/h2-7,12,14H,8-11,13H2,1H3/b24-20-
InChIKeyAQFASMDJXBWGCO-GFMRDNFCSA-N
MW385.87 g/mol
LogP4.64
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one

3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one (PubChem CID 17385517) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
PubChem CID17385517
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
SMILESCC1CCN(CN2C(=O)/C(=N\c3ccc(F)c(Cl)c3)c3ccccc32)CC1
InChIInChI=1S/C21H21ClFN3O/c1-14-8-10-25(11-9-14)13-26-19-5-3-2-4-16(19)20(21(26)27)24-15-6-7-18(23)17(22)12-15/h2-7,12,14H,8-11,13H2,1H3/b24-20-
InChIKeyAQFASMDJXBWGCO-GFMRDNFCSA-N
XLogP4.64
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one (CID 17385517) is 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one is CC1CCN(CN2C(=O)/C(=N\c3ccc(F)c(Cl)c3)c3ccccc32)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one?
The InChIKey is AQFASMDJXBWGCO-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-14-8-10-25(11-9-14)13-26-19-5-3-2-4-16(19)20(21(26)27)24-15-6-7-18(23)17(22)12-15/h2-7,12,14H,8-11,13H2,1H3/b24-20-.
What are the key properties of 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one?
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one has a molecular weight of 385.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 17385517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).