2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C27H28BrN5O4 — CID 146630484

About 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630484) has the molecular formula C27H28BrN5O4 and a molecular weight of 566.46 g/mol. Its IUPAC name is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-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-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146630484
• Molecular Formula: C27H28BrN5O4
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.13
• IUPAC Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-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(ccnc4OC)C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C27H28BrN5O4/c1-4-24(35)32-13-19(14-32)30-23(34)15-33-16(2)25(21-11-18(28)5-6-22(21)33)27(36)31-10-8-20-17(12-31)7-9-29-26(20)37-3/h4-7,9,11,19H,1,8,10,12-15H2,2-3H3,(H,30,34)
• InChIKey: PETCUZPTKCPTRJ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
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-2,6-naphthyridine-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-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630484) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-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-2,6-naphthyridine-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-2,6-naphthyridine-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(ccnc4OC)C3)c3cc(Br)ccc32)C1.

What is the InChIKey of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is PETCUZPTKCPTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O4/c1-4-24(35)32-13-19(14-32)30-23(34)15-33-16(2)25(21-11-18(28)5-6-22(21)33)27(36)31-10-8-20-17(12-31)7-9-29-26(20)37-3/h4-7,9,11,19H,1,8,10,12-15H2,2-3H3,(H,30,34).

What are the key properties of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 566.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 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-2,6-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).