6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

C86H94Br2ClN13O11 — CID 159066091

About 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate

6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 159066091) has the molecular formula C86H94Br2ClN13O11 and a molecular weight of 1681.04 g/mol. Its IUPAC name is 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

• Compound Name: 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
• PubChem CID: 159066091
• Molecular Formula: C86H94Br2ClN13O11
• Molecular Weight: 1681.04 g/mol
• Exact Mass: 1677.53
• IUPAC Name: 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
• SMILES: C=CC(=O)N1CC(CC(=O)Cn2c(C)c(CN3CCN(c4ccc(C#N)cn4)CC3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C3CC3)c(C(=O)N3CCC(COC)CC3)c3cc(Cl)cc(C)c32)C1.C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(C(=O)OC)ccc4C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C29H31BrN6O2.C29H36ClN3O4.C28H27BrN4O5/c1-3-29(38)35-16-22(17-35)12-24(37)18-36-20(2)26(25-13-23(30)5-6-27(25)36)19-33-8-10-34(11-9-33)28-7-4-21(14-31)15-32-28;1-4-25(35)32-14-20(15-32)12-23(34)16-33-27-18(2)11-22(30)13-24(27)26(28(33)21-5-6-21)29(36)31-9-7-19(8-10-31)17-37-3;1-3-26(35)33-13-21(14-33)30-25(34)16-32-15-23(22-11-20(29)6-7-24(22)32)27(36)31-9-8-17-10-18(28(37)38-2)4-5-19(17)12-31/h3-7,13,15,22H,1,8-12,16-19H2,2H3;4,11,13,19-21H,1,5-10,12,14-17H2,2-3H3;3-7,10-11,15,21H,1,8-9,12-14,16H2,2H3,(H,30,34)
• InChIKey: JZBLTSGZDWPBML-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 258.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.04
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?

The IUPAC name of 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 159066091) is 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate.

What is the SMILES notation for 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?

The canonical SMILES for 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(CN3CCN(c4ccc(C#N)cn4)CC3)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(CC(=O)Cn2c(C3CC3)c(C(=O)N3CCC(COC)CC3)c3cc(Cl)cc(C)c32)C1.C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(C(=O)OC)ccc4C3)c3cc(Br)ccc32)C1.

What is the InChIKey of 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?

The InChIKey is JZBLTSGZDWPBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN6O2.C29H36ClN3O4.C28H27BrN4O5/c1-3-29(38)35-16-22(17-35)12-24(37)18-36-20(2)26(25-13-23(30)5-6-27(25)36)19-33-8-10-34(11-9-33)28-7-4-21(14-31)15-32-28;1-4-25(35)32-14-20(15-32)12-23(34)16-33-27-18(2)11-22(30)13-24(27)26(28(33)21-5-6-21)29(36)31-9-7-19(8-10-31)17-37-3;1-3-26(35)33-13-21(14-33)30-25(34)16-32-15-23(22-11-20(29)6-7-24(22)32)27(36)31-9-8-17-10-18(28(37)38-2)4-5-19(17)12-31/h3-7,13,15,22H,1,8-12,16-19H2,2H3;4,11,13,19-21H,1,5-10,12,14-17H2,2-3H3;3-7,10-11,15,21H,1,8-9,12-14,16H2,2H3,(H,30,34).

What are the key properties of 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate?

6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 1681.04 g/mol, XLogP of 11.39, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[5-bromo-2-methyl-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile;1-[5-chloro-2-cyclopropyl-3-[4-(methoxymethyl)piperidine-1-carbonyl]-7-methylindol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one;methyl 2-[5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 159066091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).