2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone

C28H31FN6O3 — CID 171053728

IUPAC2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C(=O)COCCN(C)C)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C28H31FN6O3/c1-4-17-13-19(36)5-6-20(17)21-7-8-22-26(25(21)29)32-33-27(22)28-30-14-23(31-28)18-9-10-35(15-18)24(37)16-38-12-11-34(2)3/h5-9,13-14,36H,4,10-12,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyZJULHGPDQQALDB-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.83
Rot. Bonds9

About 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone

2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 171053728) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone
PubChem CID171053728
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C(=O)COCCN(C)C)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C28H31FN6O3/c1-4-17-13-19(36)5-6-20(17)21-7-8-22-26(25(21)29)32-33-27(22)28-30-14-23(31-28)18-9-10-35(15-18)24(37)16-38-12-11-34(2)3/h5-9,13-14,36H,4,10-12,15-16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyZJULHGPDQQALDB-UHFFFAOYSA-N
XLogP3.83
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone (CID 171053728) is 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C(=O)COCCN(C)C)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone?
The InChIKey is ZJULHGPDQQALDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-4-17-13-19(36)5-6-20(17)21-7-8-22-26(25(21)29)32-33-27(22)28-30-14-23(31-28)18-9-10-35(15-18)24(37)16-38-12-11-34(2)3/h5-9,13-14,36H,4,10-12,15-16H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone?
2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 518.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 171053728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).