2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C26H24BrFN4O3 — CID 146630683

IUPAC2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(F)ccc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H24BrFN4O3/c1-2-25(34)32-12-20(13-32)29-24(33)15-31-14-22(21-10-18(27)4-6-23(21)31)26(35)30-8-7-16-9-19(28)5-3-17(16)11-30/h2-6,9-10,14,20H,1,7-8,11-13,15H2,(H,29,33)
InChIKeySGFLLRQDMOQUFI-UHFFFAOYSA-N
MW539.41 g/mol
LogP3.25
Rot. Bonds5

About 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630683) has the molecular formula C26H24BrFN4O3 and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630683
Molecular FormulaC26H24BrFN4O3
Molecular Weight539.41 g/mol
Exact Mass538.10
IUPAC Name2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(F)ccc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H24BrFN4O3/c1-2-25(34)32-12-20(13-32)29-24(33)15-31-14-22(21-10-18(27)4-6-23(21)31)26(35)30-8-7-16-9-19(28)5-3-17(16)11-30/h2-6,9-10,14,20H,1,7-8,11-13,15H2,(H,29,33)
InChIKeySGFLLRQDMOQUFI-UHFFFAOYSA-N
XLogP3.25
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630683) is 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(F)ccc4C3)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is SGFLLRQDMOQUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrFN4O3/c1-2-25(34)32-12-20(13-32)29-24(33)15-31-14-22(21-10-18(27)4-6-23(21)31)26(35)30-8-7-16-9-19(28)5-3-17(16)11-30/h2-6,9-10,14,20H,1,7-8,11-13,15H2,(H,29,33).
What are the key properties of 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 539.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).