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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate

C99H97Br4ClN14O13 — CID 159151698

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate (PubChem CID 159151698) has the molecular formula C99H97Br4ClN14O13 and a molecular weight of 2046.02 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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate.

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate
• PubChem CID: 159151698
• Molecular Formula: C99H97Br4ClN14O13
• Molecular Weight: 2046.02 g/mol
• Exact Mass: 2040.38
• 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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4ccncc4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(Cl)cccc4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)OC)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4cccnc4C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C27H25BrClN3O3.C27H27BrN4O3.C26H26BrN5O3.C19H19BrN2O4/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;1-3-25(34)31-13-18(14-31)10-22(33)16-32-17(2)26(23-11-21(28)4-5-24(23)32)27(35)30-9-7-19-6-8-29-12-20(19)15-30;1-3-24(34)31-12-19(13-31)29-23(33)15-32-16(2)25(20-11-18(27)6-7-22(20)32)26(35)30-10-8-17-5-4-9-28-21(17)14-30;1-3-18(24)22-8-12(9-22)6-14(23)10-21-11-16(19(25)26-2)15-7-13(20)4-5-17(15)21/h2-7,11,16-17H,1,8-10,12-15H2;3-6,8,11-12,18H,1,7,9-10,13-16H2,2H3;3-7,9,11,19H,1,8,10,12-15H2,2H3,(H,29,33);3-5,7,11-12H,1,6,8-10H2,2H3
• InChIKey: KJJLVJMUJOMZQC-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 294.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.02
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate (CID 159151698) 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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate.

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(C(=O)N3CCc4ccncc4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4c(Cl)cccc4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)OC)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4cccnc4C3)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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?

The InChIKey is KJJLVJMUJOMZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O3.C27H27BrN4O3.C26H26BrN5O3.C19H19BrN2O4/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;1-3-25(34)31-13-18(14-31)10-22(33)16-32-17(2)26(23-11-21(28)4-5-24(23)32)27(35)30-9-7-19-6-8-29-12-20(19)15-30;1-3-24(34)31-12-19(13-31)29-23(33)15-32-16(2)25(20-11-18(27)6-7-22(20)32)26(35)30-10-8-17-5-4-9-28-21(17)14-30;1-3-18(24)22-8-12(9-22)6-14(23)10-21-11-16(19(25)26-2)15-7-13(20)4-5-17(15)21/h2-7,11,16-17H,1,8-10,12-15H2;3-6,8,11-12,18H,1,7,9-10,13-16H2,2H3;3-7,9,11,19H,1,8,10,12-15H2,2H3,(H,29,33);3-5,7,11-12H,1,6,8-10H2,2H3.

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate?

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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate has a molecular weight of 2046.02 g/mol, XLogP of 14.38, 23 rotatable bonds, 1 hydrogen bond donors, and 19 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;2-[5-bromo-3-(6,8-dihydro-5H-1,7-naphthyridine-7-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[5-bromo-3-(3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)-2-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indole-3-carboxylate is sourced from PubChem (CID 159151698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).