4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide

C24H29FN4O2 — CID 142836485

IUPAC4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide
SMILESCOc1c(C(C)NCCCC(=O)N(C)C)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C24H29FN4O2/c1-16(26-15-5-6-22(30)29(2)3)19-12-14-21-23(24(19)31-4)20(27-28-21)13-9-17-7-10-18(25)11-8-17/h7-14,16,26H,5-6,15H2,1-4H3,(H,27,28)/b13-9+
InChIKeyIUUZXKQAVQBXMM-UKTHLTGXSA-N
MW424.52 g/mol
LogP4.40
Rot. Bonds9

About 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide

4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide (PubChem CID 142836485) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide
PubChem CID142836485
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide
SMILESCOc1c(C(C)NCCCC(=O)N(C)C)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C24H29FN4O2/c1-16(26-15-5-6-22(30)29(2)3)19-12-14-21-23(24(19)31-4)20(27-28-21)13-9-17-7-10-18(25)11-8-17/h7-14,16,26H,5-6,15H2,1-4H3,(H,27,28)/b13-9+
InChIKeyIUUZXKQAVQBXMM-UKTHLTGXSA-N
XLogP4.40
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide?
The IUPAC name of 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide (CID 142836485) is 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide is COc1c(C(C)NCCCC(=O)N(C)C)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12.
What is the InChIKey of 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide?
The InChIKey is IUUZXKQAVQBXMM-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-16(26-15-5-6-22(30)29(2)3)19-12-14-21-23(24(19)31-4)20(27-28-21)13-9-17-7-10-18(25)11-8-17/h7-14,16,26H,5-6,15H2,1-4H3,(H,27,28)/b13-9+.
What are the key properties of 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide?
4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide has a molecular weight of 424.52 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylbutanamide is sourced from PubChem (CID 142836485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).