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

C28H29BrN4O4 — CID 146630666

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

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630666) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 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-prop-2-enoylazetidin-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-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146630666
• Molecular Formula: C28H29BrN4O4
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.14
• IUPAC Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-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)ccc32)C1
• InChI: InChI=1S/C28H29BrN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34)
• InChIKey: RYHAEQRORAWGQZ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	3.43
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-methylindol-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-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630666) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-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-methylindol-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-methylindol-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)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-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is RYHAEQRORAWGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3/h4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34).

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-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 565.47 g/mol, XLogP of 3.43, 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-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).