5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C95H94Br2Cl3N17O11 — CID 158162951

About 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide

5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 158162951) has the molecular formula C95H94Br2Cl3N17O11 and a molecular weight of 1916.07 g/mol. Its IUPAC name is 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 158162951
• Molecular Formula: C95H94Br2Cl3N17O11
• Molecular Weight: 1916.07 g/mol
• Exact Mass: 1911.48
• IUPAC Name: 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3nccnc3Cl)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C(=O)NCc3ccccc3CN(C)C)cc3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c3ccccc3c3ccc(Cl)nc32)C1.C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C27H30BrN5O3.C27H27BrN4O4.C22H20Cl2N4O2.C19H17ClN4O2/c1-4-26(35)32-15-22(16-32)30-25(34)17-33-23-10-9-21(28)11-20(23)12-24(33)27(36)29-13-18-7-5-6-8-19(18)14-31(2)3;1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2;1-3-19(30)27-10-14(11-27)8-16(29)12-28-13(2)20(21-22(24)26-7-6-25-21)17-9-15(23)4-5-18(17)28;1-2-18(26)23-9-12(10-23)21-17(25)11-24-15-6-4-3-5-13(15)14-7-8-16(20)22-19(14)24/h4-12,22H,1,13-17H2,2-3H3,(H,29,36)(H,30,34);3-8,11,15,19H,1,9-10,12-14,16H2,2H3,(H,29,33);3-7,9,14H,1,8,10-12H2,2H3;2-8,12H,1,9-11H2,(H,21,25)
• InChIKey: FWMQXRAHYBCXOZ-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 305.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.07
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The IUPAC name of 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 158162951) is 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

What is the SMILES notation for 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The canonical SMILES for 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3nccnc3Cl)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C(=O)NCc3ccccc3CN(C)C)cc3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c3ccccc3c3ccc(Cl)nc32)C1.C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.

What is the InChIKey of 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is FWMQXRAHYBCXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O3.C27H27BrN4O4.C22H20Cl2N4O2.C19H17ClN4O2/c1-4-26(35)32-15-22(16-32)30-25(34)17-33-23-10-9-21(28)11-20(23)12-24(33)27(36)29-13-18-7-5-6-8-19(18)14-31(2)3;1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2;1-3-19(30)27-10-14(11-27)8-16(29)12-28-13(2)20(21-22(24)26-7-6-25-21)17-9-15(23)4-5-18(17)28;1-2-18(26)23-9-12(10-23)21-17(25)11-24-15-6-4-3-5-13(15)14-7-8-16(20)22-19(14)24/h4-12,22H,1,13-17H2,2-3H3,(H,29,36)(H,30,34);3-8,11,15,19H,1,9-10,12-14,16H2,2H3,(H,29,33);3-7,9,14H,1,8,10-12H2,2H3;2-8,12H,1,9-11H2,(H,21,25).

What are the key properties of 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 1916.07 g/mol, XLogP of 12.71, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-2-carboxamide;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-chloro-3-(3-chloropyrazin-2-yl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-(2-chloropyrido[2,3-b]indol-9-yl)-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 158162951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).