2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C92H92Br5ClF3N13O11 — CID 157366772

About 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 157366772) has the molecular formula C92H92Br5ClF3N13O11 and a molecular weight of 2047.79 g/mol. Its IUPAC name is 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• PubChem CID: 157366772
• Molecular Formula: C92H92Br5ClF3N13O11
• Molecular Weight: 2047.79 g/mol
• Exact Mass: 2041.26
• IUPAC Name: 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• SMILES: C=CC(=C)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(OC)ccc(Br)c4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3c(C)c(Br)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2ccc3c(C)c(Br)ccc32)C1
• InChI: InChI=1S/C28H28Br2N4O3.C28H25BrClF3N4O4.C18H20BrN3O2.C18H19BrN2O2/c1-4-17(2)33-12-19(13-33)31-27(35)16-34-15-23(21-11-18(29)5-7-25(21)34)28(36)32-10-9-20-22(14-32)24(30)6-8-26(20)37-3;1-3-26(40)37-11-16(12-37)8-19(38)13-36-14-21(20-9-17(29)4-7-24(20)36)27(41)35(2)15-25(39)34-18-5-6-23(30)22(10-18)28(31,32)33;1-4-17(23)22-9-13(10-22)20(3)18(24)11-21-8-7-14-12(2)15(19)5-6-16(14)21;1-3-18(23)21-9-13(10-21)8-14(22)11-20-7-6-15-12(2)16(19)4-5-17(15)20/h4-8,11,15,19H,1-2,9-10,12-14,16H2,3H3,(H,31,35);3-7,9-10,14,16H,1,8,11-13,15H2,2H3,(H,34,39);4-8,13H,1,9-11H2,2-3H3;3-7,13H,1,8-11H2,2H3
• InChIKey: BJGWZIUAXDULNR-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 246.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.79
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The IUPAC name of 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 157366772) is 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

What is the SMILES notation for 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The canonical SMILES for 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=C)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(OC)ccc(Br)c4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2ccc3c(C)c(Br)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2ccc3c(C)c(Br)ccc32)C1.

What is the InChIKey of 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The InChIKey is BJGWZIUAXDULNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Br2N4O3.C28H25BrClF3N4O4.C18H20BrN3O2.C18H19BrN2O2/c1-4-17(2)33-12-19(13-33)31-27(35)16-34-15-23(21-11-18(29)5-7-25(21)34)28(36)32-10-9-20-22(14-32)24(30)6-8-26(20)37-3;1-3-26(40)37-11-16(12-37)8-19(38)13-36-14-21(20-9-17(29)4-7-24(20)36)27(41)35(2)15-25(39)34-18-5-6-23(30)22(10-18)28(31,32)33;1-4-17(23)22-9-13(10-22)20(3)18(24)11-21-8-7-14-12(2)15(19)5-6-16(14)21;1-3-18(23)21-9-13(10-21)8-14(22)11-20-7-6-15-12(2)16(19)4-5-17(15)20/h4-8,11,15,19H,1-2,9-10,12-14,16H2,3H3,(H,31,35);3-7,9-10,14,16H,1,8,11-13,15H2,2H3,(H,34,39);4-8,13H,1,9-11H2,2-3H3;3-7,13H,1,8-11H2,2H3.

What are the key properties of 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 2047.79 g/mol, XLogP of 16.15, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-buta-1,3-dien-2-ylazetidin-3-yl)acetamide;5-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;2-(5-bromo-4-methylindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-(5-bromo-4-methylindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 157366772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).