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

C33H33FN6O4 — CID 146449408

IUPAC2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolane-3-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)C3CCOC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
InChIInChI=1S/C33H33FN6O4/c1-19-23(24-14-22(34)7-8-27(24)36-19)15-30(41)40-11-10-39(33(42)21-9-12-44-18-21)17-29(40)31-35-16-28(37-31)25-13-20-5-3-4-6-26(20)38-32(25)43-2/h3-8,13-14,16,21,29,36H,9-12,15,17-18H2,1-2H3,(H,35,37)
InChIKeyQUVHGZOMCTZGMY-UHFFFAOYSA-N
MW596.66 g/mol
LogP4.55
Rot. Bonds6

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolane-3-carbonyl)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-(oxolane-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 146449408) has the molecular formula C33H33FN6O4 and a molecular weight of 596.66 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-(oxolane-3-carbonyl)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-(oxolane-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID146449408
Molecular FormulaC33H33FN6O4
Molecular Weight596.66 g/mol
Exact Mass596.25
IUPAC Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolane-3-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)C3CCOC3)CCN2C(=O)Cc2c(C)[nH]c3ccc(F)cc23)[nH]1
InChIInChI=1S/C33H33FN6O4/c1-19-23(24-14-22(34)7-8-27(24)36-19)15-30(41)40-11-10-39(33(42)21-9-12-44-18-21)17-29(40)31-35-16-28(37-31)25-13-20-5-3-4-6-26(20)38-32(25)43-2/h3-8,13-14,16,21,29,36H,9-12,15,17-18H2,1-2H3,(H,35,37)
InChIKeyQUVHGZOMCTZGMY-UHFFFAOYSA-N
XLogP4.55
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.55
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-(oxolane-3-carbonyl)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-(oxolane-3-carbonyl)piperazin-1-yl]ethanone (CID 146449408) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolane-3-carbonyl)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-(oxolane-3-carbonyl)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-(oxolane-3-carbonyl)piperazin-1-yl]ethanone is COc1nc2ccccc2cc1-c1cnc(C2CN(C(=O)C3CCOC3)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-(oxolane-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is QUVHGZOMCTZGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O4/c1-19-23(24-14-22(34)7-8-27(24)36-19)15-30(41)40-11-10-39(33(42)21-9-12-44-18-21)17-29(40)31-35-16-28(37-31)25-13-20-5-3-4-6-26(20)38-32(25)43-2/h3-8,13-14,16,21,29,36H,9-12,15,17-18H2,1-2H3,(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-(oxolane-3-carbonyl)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-(oxolane-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 596.66 g/mol, XLogP of 4.55, 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-(oxolane-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 146449408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).