N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C108H115Br4N13O13 — CID 158259855

About N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 158259855) has the molecular formula C108H115Br4N13O13 and a molecular weight of 2122.80 g/mol. Its IUPAC name is N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

• Compound Name: N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• PubChem CID: 158259855
• Molecular Formula: C108H115Br4N13O13
• Molecular Weight: 2122.80 g/mol
• Exact Mass: 2117.55
• IUPAC Name: N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
• SMILES: C=CC(=O)N1CC(C)(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(-c3cccc(C(C)C)c3)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)NCC/N=C/C=CN)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C30H32BrN3O4.C28H28BrN3O4.C27H29BrN2O2.C23H26BrN5O3/c1-5-27(36)33-17-30(3,18-33)14-22(35)16-34-19(2)28(24-13-21(31)9-10-25(24)34)29(37)32-12-11-23-20(15-32)7-6-8-26(23)38-4;1-3-27(34)32-13-18(14-32)11-21(33)16-31-17-24(23-12-20(29)7-8-25(23)31)28(35)30-10-9-22-19(15-30)5-4-6-26(22)36-2;1-5-26(32)29-13-19(14-29)10-23(31)15-30-16-25(21-8-6-7-20(11-21)17(2)3)24-12-22(28)9-18(4)27(24)30;1-2-22(31)29-12-16(13-29)10-18(30)14-28-15-20(19-11-17(24)4-5-21(19)28)23(32)27-9-8-26-7-3-6-25/h5-10,13H,1,11-12,14-18H2,2-4H3;3-8,12,17-18H,1,9-11,13-16H2,2H3;5-9,11-12,16-17,19H,1,10,13-15H2,2-4H3;2-7,11,15-16H,1,8-10,12-14,25H2,(H,27,32)/b;;;6-3?,26-7+
• InChIKey: ZWFFGFLDYZWWHB-IVPCKCSQSA-N
• XLogP: 17.51
• TPSA: 295.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2122.80
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The IUPAC name of N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 158259855) is N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

What is the SMILES notation for N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The canonical SMILES for N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(C)(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(-c3cccc(C(C)C)c3)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)NCC/N=C/C=CN)c3cc(Br)ccc32)C1.

What is the InChIKey of N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

The InChIKey is ZWFFGFLDYZWWHB-IVPCKCSQSA-N. The full InChI is InChI=1S/C30H32BrN3O4.C28H28BrN3O4.C27H29BrN2O2.C23H26BrN5O3/c1-5-27(36)33-17-30(3,18-33)14-22(35)16-34-19(2)28(24-13-21(31)9-10-25(24)34)29(37)32-12-11-23-20(15-32)7-6-8-26(23)38-4;1-3-27(34)32-13-18(14-32)11-21(33)16-31-17-24(23-12-20(29)7-8-25(23)31)28(35)30-10-9-22-19(15-30)5-4-6-26(22)36-2;1-5-26(32)29-13-19(14-29)10-23(31)15-30-16-25(21-8-6-7-20(11-21)17(2)3)24-12-22(28)9-18(4)27(24)30;1-2-22(31)29-12-16(13-29)10-18(30)14-28-15-20(19-11-17(24)4-5-21(19)28)23(32)27-9-8-26-7-3-6-25/h5-10,13H,1,11-12,14-18H2,2-4H3;3-8,12,17-18H,1,9-11,13-16H2,2H3;5-9,11-12,16-17,19H,1,10,13-15H2,2-4H3;2-7,11,15-16H,1,8-10,12-14,25H2,(H,27,32)/b;;;6-3?,26-7+.

What are the key properties of N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?

N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 2122.80 g/mol, XLogP of 17.51, 31 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-aminoprop-2-enylideneamino)ethyl]-5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxamide;1-[5-bromo-3-(5-methoxy-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-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(3-methyl-1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-bromo-7-methyl-3-(3-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 158259855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).