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

C26H27ClFN5O — CID 67162357

IUPAC3-[(4-chloro-2-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)c2ccc(Cl)cc2F)C(=O)N3)CC1
InChIInChI=1S/C26H27ClFN5O/c1-3-33-10-8-17(9-11-33)31-18-5-7-22-20(13-18)24(26(34)32-22)23(25-29-14-15(2)30-25)19-6-4-16(27)12-21(19)28/h4-7,12-14,17,31H,3,8-11H2,1-2H3,(H,29,30)(H,32,34)
InChIKeyNKDJWQPRSBESOJ-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.32
Rot. Bonds5

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

3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (PubChem CID 67162357) has the molecular formula C26H27ClFN5O and a molecular weight of 479.99 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one
PubChem CID67162357
Molecular FormulaC26H27ClFN5O
Molecular Weight479.99 g/mol
Exact Mass479.19
IUPAC Name3-[(4-chloro-2-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)c2ccc(Cl)cc2F)C(=O)N3)CC1
InChIInChI=1S/C26H27ClFN5O/c1-3-33-10-8-17(9-11-33)31-18-5-7-22-20(13-18)24(26(34)32-22)23(25-29-14-15(2)30-25)19-6-4-16(27)12-21(19)28/h4-7,12-14,17,31H,3,8-11H2,1-2H3,(H,29,30)(H,32,34)
InChIKeyNKDJWQPRSBESOJ-UHFFFAOYSA-N
XLogP5.32
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one (CID 67162357) is 3-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The canonical SMILES for 3-[(4-chloro-2-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)c2ccc(Cl)cc2F)C(=O)N3)CC1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
The InChIKey is NKDJWQPRSBESOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O/c1-3-33-10-8-17(9-11-33)31-18-5-7-22-20(13-18)24(26(34)32-22)23(25-29-14-15(2)30-25)19-6-4-16(27)12-21(19)28/h4-7,12-14,17,31H,3,8-11H2,1-2H3,(H,29,30)(H,32,34).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one?
3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one has a molecular weight of 479.99 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-one is sourced from PubChem (CID 67162357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).