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

C30H31BrN4O4 — CID 146585895

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

2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146585895) has the molecular formula C30H31BrN4O4 and a molecular weight of 591.51 g/mol. Its IUPAC name is 2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146585895
• Molecular Formula: C30H31BrN4O4
• Molecular Weight: 591.51 g/mol
• Exact Mass: 590.15
• IUPAC Name: 2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C30H31BrN4O4/c1-3-27(37)34-15-21(16-34)32-26(36)17-35-24-10-9-20(31)13-23(24)28(29(35)18-7-8-18)30(38)33-12-11-22-19(14-33)5-4-6-25(22)39-2/h3-6,9-10,13,18,21H,1,7-8,11-12,14-17H2,2H3,(H,32,36)
• InChIKey: UVXRQALKQIHAOZ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-2-cyclopropyl-3-(5-methoxy-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-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146585895) is 2-[5-bromo-2-cyclopropyl-3-(5-methoxy-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-2-cyclopropyl-3-(5-methoxy-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-2-cyclopropyl-3-(5-methoxy-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)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.

What is the InChIKey of 2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is UVXRQALKQIHAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O4/c1-3-27(37)34-15-21(16-34)32-26(36)17-35-24-10-9-20(31)13-23(24)28(29(35)18-7-8-18)30(38)33-12-11-22-19(14-33)5-4-6-25(22)39-2/h3-6,9-10,13,18,21H,1,7-8,11-12,14-17H2,2H3,(H,32,36).

What are the key properties of 2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 591.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-2-cyclopropyl-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146585895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).