1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate

C112H115Br3N14O15 — CID 158814510

About 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate

1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate (PubChem CID 158814510) has the molecular formula C112H115Br3N14O15 and a molecular weight of 2136.95 g/mol. Its IUPAC name is 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate
• PubChem CID: 158814510
• Molecular Formula: C112H115Br3N14O15
• Molecular Weight: 2136.95 g/mol
• Exact Mass: 2132.62
• IUPAC Name: 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)C(=O)OCC)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.[H]/N=C/c1ccc(C)c(-c2cn(CC(=O)CC3CN(C(=O)C=C)C3)c3ccc(-c4c(C)ccc(/C=N/[H])c4N)cc23)c1C
• InChI: InChI=1S/C34H35N5O2.C29H30BrN3O4.C28H29BrN4O4.C21H21BrN2O5/c1-5-31(41)39-16-23(17-39)12-27(40)18-38-19-29(32-20(2)6-8-25(14-35)22(32)4)28-13-24(10-11-30(28)38)33-21(3)7-9-26(15-36)34(33)37;1-4-27(35)32-14-19(15-32)12-22(34)17-33-18(2)28(24-13-21(30)8-9-25(24)33)29(36)31-11-10-23-20(16-31)6-5-7-26(23)37-3;1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3;1-3-19(26)24-9-13(10-24)7-15(25)11-23-12-17(20(27)21(28)29-4-2)16-8-14(22)5-6-18(16)23/h5-11,13-15,19,23,35-36H,1,12,16-18,37H2,2-4H3;4-9,13,19H,1,10-12,14-17H2,2-3H3;4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34);3,5-6,8,12-13H,1,4,7,9-11H2,2H3/b35-14+,36-15+
• InChIKey: IVCHEXNUFGJLJV-RRFBBWGDSA-N
• XLogP: 16.79
• TPSA: 357.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2136.95
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate?

The IUPAC name of 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate (CID 158814510) is 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate.

What is the SMILES notation for 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate?

The canonical SMILES for 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)C(=O)OCC)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.[H]/N=C/c1ccc(C)c(-c2cn(CC(=O)CC3CN(C(=O)C=C)C3)c3ccc(-c4c(C)ccc(/C=N/[H])c4N)cc23)c1C.

What is the InChIKey of 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate?

The InChIKey is IVCHEXNUFGJLJV-RRFBBWGDSA-N. The full InChI is InChI=1S/C34H35N5O2.C29H30BrN3O4.C28H29BrN4O4.C21H21BrN2O5/c1-5-31(41)39-16-23(17-39)12-27(40)18-38-19-29(32-20(2)6-8-25(14-35)22(32)4)28-13-24(10-11-30(28)38)33-21(3)7-9-26(15-36)34(33)37;1-4-27(35)32-14-19(15-32)12-22(34)17-33-18(2)28(24-13-21(30)8-9-25(24)33)29(36)31-11-10-23-20(16-31)6-5-7-26(23)37-3;1-4-26(35)32-14-20(15-32)30-25(34)16-33-17(2)27(22-12-19(29)8-9-23(22)33)28(36)31-11-10-21-18(13-31)6-5-7-24(21)37-3;1-3-19(26)24-9-13(10-24)7-15(25)11-23-12-17(20(27)21(28)29-4-2)16-8-14(22)5-6-18(16)23/h5-11,13-15,19,23,35-36H,1,12,16-18,37H2,2-4H3;4-9,13,19H,1,10-12,14-17H2,2-3H3;4-9,12,20H,1,10-11,13-16H2,2-3H3,(H,30,34);3,5-6,8,12-13H,1,4,7,9-11H2,2H3/b35-14+,36-15+;;;.

What are the key properties of 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate?

1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate has a molecular weight of 2136.95 g/mol, XLogP of 16.79, 30 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-amino-3-methanimidoyl-6-methylphenyl)-3-(3-methanimidoyl-2,6-dimethylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;ethyl 2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 158814510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).