methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate

C50H66Br2N8O7 — CID 158204099

About methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate

methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 158204099) has the molecular formula C50H66Br2N8O7 and a molecular weight of 1050.93 g/mol. Its IUPAC name is methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 158204099
• Molecular Formula: C50H66Br2N8O7
• Molecular Weight: 1050.93 g/mol
• Exact Mass: 1048.34
• IUPAC Name: methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: C.C.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c([nH]1)CCCC3)c1ccc(Br)cc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCCO)CCCC3)c1ccc(Br)cc12
• InChI: InChI=1S/C26H33BrN4O4.C22H25BrN4O3.2CH4/c1-17(2)35-25(34)29-15-26(16-29)19-13-18(27)9-10-21(19)31(24(26)33)14-23-28-20-7-3-4-8-22(20)30(23)11-5-6-12-32;1-13(2)30-21(29)26-11-22(12-26)15-9-14(23)7-8-18(15)27(20(22)28)10-19-24-16-5-3-4-6-17(16)25-19;;/h9-10,13,17,32H,3-8,11-12,14-16H2,1-2H3;7-9,13H,3-6,10-12H2,1-2H3,(H,24,25);2*1H4
• InChIKey: GBHBEOUFJSIVBY-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 166.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.93
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate?

The IUPAC name of methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate (CID 158204099) is methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate.

What is the SMILES notation for methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate?

The canonical SMILES for methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate is C.C.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c([nH]1)CCCC3)c1ccc(Br)cc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CCCCO)CCCC3)c1ccc(Br)cc12.

What is the InChIKey of methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate?

The InChIKey is GBHBEOUFJSIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN4O4.C22H25BrN4O3.2CH4/c1-17(2)35-25(34)29-15-26(16-29)19-13-18(27)9-10-21(19)31(24(26)33)14-23-28-20-7-3-4-8-22(20)30(23)11-5-6-12-32;1-13(2)30-21(29)26-11-22(12-26)15-9-14(23)7-8-18(15)27(20(22)28)10-19-24-16-5-3-4-6-17(16)25-19;;/h9-10,13,17,32H,3-8,11-12,14-16H2,1-2H3;7-9,13H,3-6,10-12H2,1-2H3,(H,24,25);2*1H4.

What are the key properties of methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate?

methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 1050.93 g/mol, XLogP of 8.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;propan-2-yl 5'-bromo-1'-[[1-(4-hydroxybutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;propan-2-yl 5'-bromo-2'-oxo-1'-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)spiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 158204099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).