3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one

C26H26Cl2FN5O — CID 67161184

IUPAC3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc(C)[nH]2)c2cc(F)c(Cl)cc2Cl)C(=O)N3)CC1
InChIInChI=1S/C26H26Cl2FN5O/c1-3-34-8-6-15(7-9-34)32-16-4-5-22-18(10-16)24(26(35)33-22)23(25-30-13-14(2)31-25)17-11-21(29)20(28)12-19(17)27/h4-5,10-13,15,32H,3,6-9H2,1-2H3,(H,30,31)(H,33,35)
InChIKeyXHXDETRLYOKNNN-UHFFFAOYSA-N
MW514.43 g/mol
LogP5.97
Rot. Bonds5

About 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one

3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (PubChem CID 67161184) has the molecular formula C26H26Cl2FN5O and a molecular weight of 514.43 g/mol. Its IUPAC name is 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
PubChem CID67161184
Molecular FormulaC26H26Cl2FN5O
Molecular Weight514.43 g/mol
Exact Mass513.15
IUPAC Name3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc(C)[nH]2)c2cc(F)c(Cl)cc2Cl)C(=O)N3)CC1
InChIInChI=1S/C26H26Cl2FN5O/c1-3-34-8-6-15(7-9-34)32-16-4-5-22-18(10-16)24(26(35)33-22)23(25-30-13-14(2)31-25)17-11-21(29)20(28)12-19(17)27/h4-5,10-13,15,32H,3,6-9H2,1-2H3,(H,30,31)(H,33,35)
InChIKeyXHXDETRLYOKNNN-UHFFFAOYSA-N
XLogP5.97
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The IUPAC name of 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (CID 67161184) is 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one.
What is the SMILES notation for 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The canonical SMILES for 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one is CCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc(C)[nH]2)c2cc(F)c(Cl)cc2Cl)C(=O)N3)CC1.
What is the InChIKey of 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The InChIKey is XHXDETRLYOKNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O/c1-3-34-8-6-15(7-9-34)32-16-4-5-22-18(10-16)24(26(35)33-22)23(25-30-13-14(2)31-25)17-11-21(29)20(28)12-19(17)27/h4-5,10-13,15,32H,3,6-9H2,1-2H3,(H,30,31)(H,33,35).
What are the key properties of 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one has a molecular weight of 514.43 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichloro-5-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one is sourced from PubChem (CID 67161184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).