2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C29H31BrN4O4 — CID 146585881

About 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146585881) has the molecular formula C29H31BrN4O4 and a molecular weight of 579.50 g/mol. Its IUPAC name is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146585881
• Molecular Formula: C29H31BrN4O4
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.15
• IUPAC Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)cc(C)c32)C1
• InChI: InChI=1S/C29H31BrN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35)
• InChIKey: IRLFRQQJNBBTMK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	3.74
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-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146585881) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The canonical SMILES for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)cc(C)c32)C1.

What is the InChIKey of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is IRLFRQQJNBBTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O4/c1-5-26(36)33-14-21(15-33)31-25(35)16-34-18(3)27(23-12-20(30)11-17(2)28(23)34)29(37)32-10-9-22-19(13-32)7-6-8-24(22)38-4/h5-8,11-12,21H,1,9-10,13-16H2,2-4H3,(H,31,35).

What are the key properties of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 579.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2,7-dimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146585881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).