2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide

C30H33BrN4O5 — CID 146630535

About 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide (PubChem CID 146630535) has the molecular formula C30H33BrN4O5 and a molecular weight of 609.52 g/mol. Its IUPAC name is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide
• PubChem CID: 146630535
• Molecular Formula: C30H33BrN4O5
• Molecular Weight: 609.52 g/mol
• Exact Mass: 608.16
• IUPAC Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide
• SMILES: C=C(CCO)C(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C30H33BrN4O5/c1-18(10-12-36)29(38)34-15-22(16-34)32-27(37)17-35-19(2)28(24-13-21(31)7-8-25(24)35)30(39)33-11-9-23-20(14-33)5-4-6-26(23)40-3/h4-8,13,22,36H,1,9-12,14-17H2,2-3H3,(H,32,37)
• InChIKey: TUHPWSMNEDVUIM-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide?

The IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide (CID 146630535) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide.

What is the SMILES notation for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide?

The canonical SMILES for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide is C=C(CCO)C(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.

What is the InChIKey of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide?

The InChIKey is TUHPWSMNEDVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O5/c1-18(10-12-36)29(38)34-15-22(16-34)32-27(37)17-35-19(2)28(24-13-21(31)7-8-25(24)35)30(39)33-11-9-23-20(14-33)5-4-6-26(23)40-3/h4-8,13,22,36H,1,9-12,14-17H2,2-3H3,(H,32,37).

What are the key properties of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide?

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide has a molecular weight of 609.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-[1-(4-hydroxy-2-methylidenebutanoyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 146630535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).