1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C27H25BrClN3O3 — CID 158293589

About 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 158293589) has the molecular formula C27H25BrClN3O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• PubChem CID: 158293589
• Molecular Formula: C27H25BrClN3O3
• Molecular Weight: 554.87 g/mol
• Exact Mass: 553.08
• IUPAC Name: 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(Cl)cccc4C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C27H25BrClN3O3/c1-2-26(34)32-12-17(13-32)10-20(33)15-31-16-23(22-11-19(28)6-7-25(22)31)27(35)30-9-8-21-18(14-30)4-3-5-24(21)29/h2-7,11,16-17H,1,8-10,12-15H2
• InChIKey: GLQLEFKHQRCBSN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 62.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The IUPAC name of 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 158293589) is 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

What is the SMILES notation for 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The canonical SMILES for 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(Cl)cccc4C3)c3cc(Br)ccc32)C1.

What is the InChIKey of 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The InChIKey is GLQLEFKHQRCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O3/c1-2-26(34)32-12-17(13-32)10-20(33)15-31-16-23(22-11-19(28)6-7-25(22)31)27(35)30-9-8-21-18(14-30)4-3-5-24(21)29/h2-7,11,16-17H,1,8-10,12-15H2.

What are the key properties of 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 554.87 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 158293589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).