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

C25H24Cl2FN5O — CID 67160933

IUPAC3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc[nH]2)c2cc(F)c(Cl)cc2Cl)C(=O)N3)CC1
InChIInChI=1S/C25H24Cl2FN5O/c1-2-33-9-5-14(6-10-33)31-15-3-4-21-17(11-15)23(25(34)32-21)22(24-29-7-8-30-24)16-12-20(28)19(27)13-18(16)26/h3-4,7-8,11-14,31H,2,5-6,9-10H2,1H3,(H,29,30)(H,32,34)
InChIKeyJQSKDNZLVHWOCN-UHFFFAOYSA-N
MW500.41 g/mol
LogP5.66
Rot. Bonds5

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

3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (PubChem CID 67160933) has the molecular formula C25H24Cl2FN5O and a molecular weight of 500.41 g/mol. Its IUPAC name is 3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
PubChem CID67160933
Molecular FormulaC25H24Cl2FN5O
Molecular Weight500.41 g/mol
Exact Mass499.13
IUPAC Name3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
SMILESCCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc[nH]2)c2cc(F)c(Cl)cc2Cl)C(=O)N3)CC1
InChIInChI=1S/C25H24Cl2FN5O/c1-2-33-9-5-14(6-10-33)31-15-3-4-21-17(11-15)23(25(34)32-21)22(24-29-7-8-30-24)16-12-20(28)19(27)13-18(16)26/h3-4,7-8,11-14,31H,2,5-6,9-10H2,1H3,(H,29,30)(H,32,34)
InChIKeyJQSKDNZLVHWOCN-UHFFFAOYSA-N
XLogP5.66
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 55.66
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)-(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)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (CID 67160933) is 3-[(2,4-dichloro-5-fluorophenyl)-(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)-(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)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one is CCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc[nH]2)c2cc(F)c(Cl)cc2Cl)C(=O)N3)CC1.
What is the InChIKey of 3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The InChIKey is JQSKDNZLVHWOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O/c1-2-33-9-5-14(6-10-33)31-15-3-4-21-17(11-15)23(25(34)32-21)22(24-29-7-8-30-24)16-12-20(28)19(27)13-18(16)26/h3-4,7-8,11-14,31H,2,5-6,9-10H2,1H3,(H,29,30)(H,32,34).
What are the key properties of 3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
3-[(2,4-dichloro-5-fluorophenyl)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one has a molecular weight of 500.41 g/mol, XLogP of 5.66, 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)-(1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one is sourced from PubChem (CID 67160933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).