(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate

C70H72Br2N12O7 — CID 158324675

About (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate

(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate (PubChem CID 158324675) has the molecular formula C70H72Br2N12O7 and a molecular weight of 1353.23 g/mol. Its IUPAC name is (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate
• PubChem CID: 158324675
• Molecular Formula: C70H72Br2N12O7
• Molecular Weight: 1353.23 g/mol
• Exact Mass: 1350.40
• IUPAC Name: (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc2nc(C3(N)CCC3)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21
• InChI: InChI=1S/C34H33BrN6O3.C19H18BrN3O2.C17H21N3O2/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-3-22-15(21)8-6-12-5-7-13-14(11-12)20(2)16(19-13)17(18)9-4-10-17/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);6-11H,2-5H2,1H3,(H,24,25);5-8,11H,3-4,9-10,18H2,1-2H3/b13-9+;;8-6+
• InChIKey: GPGMQDMWRRDFCZ-CLZOLKEZSA-N
• XLogP: 14.09
• TPSA: 253.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.23
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate?

The IUPAC name of (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate (CID 158324675) is (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate.

What is the SMILES notation for (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate?

The canonical SMILES for (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2nc(C3(N)CCC3)n(C)c2c1.Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.

What is the InChIKey of (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate?

The InChIKey is GPGMQDMWRRDFCZ-CLZOLKEZSA-N. The full InChI is InChI=1S/C34H33BrN6O3.C19H18BrN3O2.C17H21N3O2/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2;1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18;1-3-22-15(21)8-6-12-5-7-13-14(11-12)20(2)16(19-13)17(18)9-4-10-17/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43);6-11H,2-5H2,1H3,(H,24,25);5-8,11H,3-4,9-10,18H2,1-2H3/b13-9+;;8-6+.

What are the key properties of (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate?

(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate has a molecular weight of 1353.23 g/mol, XLogP of 14.09, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid;ethyl (E)-3-[2-(1-aminocyclobutyl)-3-methylbenzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 158324675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).