2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone

C33H35FN6O3 — CID 135151436

IUPAC2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C3CCOCC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
InChIInChI=1S/C33H35FN6O3/c1-20-24(25-16-22(34)7-8-28(25)36-20)17-31(41)40-12-11-39(23-9-13-43-14-10-23)19-30(40)32-35-18-29(37-32)26-15-21-5-3-4-6-27(21)38-33(26)42-2/h3-8,15-16,18,23,30,36H,9-14,17,19H2,1-2H3,(H,35,37)
InChIKeySGJFIWPZLSYULP-UHFFFAOYSA-N
MW582.68 g/mol
LogP5.17
Rot. Bonds6

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone (PubChem CID 135151436) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone
PubChem CID135151436
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C3CCOCC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
InChIInChI=1S/C33H35FN6O3/c1-20-24(25-16-22(34)7-8-28(25)36-20)17-31(41)40-12-11-39(23-9-13-43-14-10-23)19-30(40)32-35-18-29(37-32)26-15-21-5-3-4-6-27(21)38-33(26)42-2/h3-8,15-16,18,23,30,36H,9-14,17,19H2,1-2H3,(H,35,37)
InChIKeySGJFIWPZLSYULP-UHFFFAOYSA-N
XLogP5.17
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone (CID 135151436) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(C3CCOCC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1.
What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone?
The InChIKey is SGJFIWPZLSYULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-20-24(25-16-22(34)7-8-28(25)36-20)17-31(41)40-12-11-39(23-9-13-43-14-10-23)19-30(40)32-35-18-29(37-32)26-15-21-5-3-4-6-27(21)38-33(26)42-2/h3-8,15-16,18,23,30,36H,9-14,17,19H2,1-2H3,(H,35,37).
What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone?
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone has a molecular weight of 582.68 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxan-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135151436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).