1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide

C57H62BrClN6O6 — CID 158372181

About 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide

1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide (PubChem CID 158372181) has the molecular formula C57H62BrClN6O6 and a molecular weight of 1042.52 g/mol. Its IUPAC name is 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide.

Molecular Properties

• Compound Name: 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide
• PubChem CID: 158372181
• Molecular Formula: C57H62BrClN6O6
• Molecular Weight: 1042.52 g/mol
• Exact Mass: 1040.36
• IUPAC Name: 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2cc(-c3ccccc3C(C)C)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(N(C)C(=O)C(C)n2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1
• InChI: InChI=1S/C30H33ClN4O4.C27H29BrN2O2/c1-6-27(36)34-16-22(17-34)32(4)29(37)19(3)35-18(2)28(24-14-21(31)10-11-25(24)35)30(38)33-13-12-23-20(15-33)8-7-9-26(23)39-5;1-5-26(32)29-13-19(14-29)11-21(31)15-30-16-25(23-9-7-6-8-22(23)17(2)3)24-12-20(28)10-18(4)27(24)30/h6-11,14,19,22H,1,12-13,15-17H2,2-5H3;5-10,12,16-17,19H,1,11,13-15H2,2-4H3
• InChIKey: GUSZKAREAXVZLX-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 117.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.52
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide?

The IUPAC name of 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide (CID 158372181) is 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide.

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

The canonical SMILES for 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide is C=CC(=O)N1CC(CC(=O)Cn2cc(-c3ccccc3C(C)C)c3cc(Br)cc(C)c32)C1.C=CC(=O)N1CC(N(C)C(=O)C(C)n2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.

What is the InChIKey of 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide?

The InChIKey is GUSZKAREAXVZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4.C27H29BrN2O2/c1-6-27(36)34-16-22(17-34)32(4)29(37)19(3)35-18(2)28(24-14-21(31)10-11-25(24)35)30(38)33-13-12-23-20(15-33)8-7-9-26(23)39-5;1-5-26(32)29-13-19(14-29)11-21(31)15-30-16-25(23-9-7-6-8-22(23)17(2)3)24-12-20(28)10-18(4)27(24)30/h6-11,14,19,22H,1,12-13,15-17H2,2-5H3;5-10,12,16-17,19H,1,11,13-15H2,2-4H3.

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

1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide has a molecular weight of 1042.52 g/mol, XLogP of 10.33, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-7-methyl-3-(2-propan-2-ylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)propanamide is sourced from PubChem (CID 158372181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).