2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide

C107H116Br2Cl2N14O13S — CID 158776365

About 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide

2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide (PubChem CID 158776365) has the molecular formula C107H116Br2Cl2N14O13S and a molecular weight of 2068.97 g/mol. Its IUPAC name is 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide.

Molecular Properties

• Compound Name: 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide
• PubChem CID: 158776365
• Molecular Formula: C107H116Br2Cl2N14O13S
• Molecular Weight: 2068.97 g/mol
• Exact Mass: 2064.63
• IUPAC Name: 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3CN(C)C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCN4CCCCC4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C(=O)CCc3ccc(C(C)=O)s3)cc3cc(Br)ccc32)C1
• InChI: InChI=1S/C29H31ClN4O4.C27H30ClN3O2.C26H31BrN4O3.C25H24BrN3O4S/c1-5-26(35)33-15-21(16-33)31(3)27(36)17-34-18(2)28(23-13-20(30)9-10-24(23)34)29(37)32-12-11-22-19(14-32)7-6-8-25(22)38-4;1-5-26(33)30-14-19(15-30)12-22(32)17-31-18(2)27(24-13-21(28)10-11-25(24)31)23-9-7-6-8-20(23)16-29(3)4;1-2-25(33)31-13-18(14-31)11-21(32)16-30-17-23(22-12-19(27)6-7-24(22)30)26(34)29-10-9-28-8-4-3-5-20(28)15-29;1-3-25(33)28-12-18(13-28)27-24(32)14-29-20-7-4-17(26)10-16(20)11-21(29)22(31)8-5-19-6-9-23(34-19)15(2)30/h5-10,13,21H,1,11-12,14-17H2,2-4H3;5-11,13,19H,1,12,14-17H2,2-4H3;2,6-7,12,17-18,20H,1,3-5,8-11,13-16H2;3-4,6-7,9-11,18H,1,5,8,12-14H2,2H3,(H,27,32)
• InChIKey: IQNCZMWFDQIIRK-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 274.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2068.97
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide?

The IUPAC name of 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide (CID 158776365) is 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide.

What is the SMILES notation for 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide?

The canonical SMILES for 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3CN(C)C)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCN4CCCCC4C3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.C=CC(=O)N1CC(NC(=O)Cn2c(C(=O)CCc3ccc(C(C)=O)s3)cc3cc(Br)ccc32)C1.

What is the InChIKey of 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide?

The InChIKey is IQNCZMWFDQIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4.C27H30ClN3O2.C26H31BrN4O3.C25H24BrN3O4S/c1-5-26(35)33-15-21(16-33)31(3)27(36)17-34-18(2)28(23-13-20(30)9-10-24(23)34)29(37)32-12-11-22-19(14-32)7-6-8-25(22)38-4;1-5-26(33)30-14-19(15-30)12-22(32)17-31-18(2)27(24-13-21(28)10-11-25(24)31)23-9-7-6-8-20(23)16-29(3)4;1-2-25(33)31-13-18(14-31)11-21(32)16-30-17-23(22-12-19(27)6-7-24(22)30)26(34)29-10-9-28-8-4-3-5-20(28)15-29;1-3-25(33)28-12-18(13-28)27-24(32)14-29-20-7-4-17(26)10-16(20)11-21(29)22(31)8-5-19-6-9-23(34-19)15(2)30/h5-10,13,21H,1,11-12,14-17H2,2-4H3;5-11,13,19H,1,12,14-17H2,2-4H3;2,6-7,12,17-18,20H,1,3-5,8-11,13-16H2;3-4,6-7,9-11,18H,1,5,8,12-14H2,2H3,(H,27,32).

What are the key properties of 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide?

2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide has a molecular weight of 2068.97 g/mol, XLogP of 15.91, 29 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(5-acetylthiophen-2-yl)propanoyl]-5-bromoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;1-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-5-bromoindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;1-[5-chloro-3-[2-[(dimethylamino)methyl]phenyl]-2-methylindol-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)acetamide is sourced from PubChem (CID 158776365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).