acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene

C29H34BrN3O2 — CID 142862760

About acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene

acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene (PubChem CID 142862760) has the molecular formula C29H34BrN3O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene.

Molecular Properties

• Compound Name: acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene
• PubChem CID: 142862760
• Molecular Formula: C29H34BrN3O2
• Molecular Weight: 536.51 g/mol
• Exact Mass: 535.18
• IUPAC Name: acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene
• SMILES: C#C.C/C=C(\C)OC.C=C(C)C.COc1cccc(-c2cnc(-c3c[nH]c4ccc(Br)cc34)[nH]2)c1
• InChI: InChI=1S/C18H14BrN3O.C5H10O.C4H8.C2H2/c1-23-13-4-2-3-11(7-13)17-10-21-18(22-17)15-9-20-16-6-5-12(19)8-14(15)16;1-4-5(2)6-3;1-4(2)3;1-2/h2-10,20H,1H3,(H,21,22);4H,1-3H3;1H2,2-3H3;1-2H/b;5-4+
• InChIKey: UCFWTSKQSCAHIC-DYJDJQMZSA-N
• XLogP: 8.38
• TPSA: 62.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene?

The IUPAC name of acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene (CID 142862760) is acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene.

What is the SMILES notation for acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene?

The canonical SMILES for acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene is C#C.C/C=C(\C)OC.C=C(C)C.COc1cccc(-c2cnc(-c3c[nH]c4ccc(Br)cc34)[nH]2)c1.

What is the InChIKey of acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene?

The InChIKey is UCFWTSKQSCAHIC-DYJDJQMZSA-N. The full InChI is InChI=1S/C18H14BrN3O.C5H10O.C4H8.C2H2/c1-23-13-4-2-3-11(7-13)17-10-21-18(22-17)15-9-20-16-6-5-12(19)8-14(15)16;1-4-5(2)6-3;1-4(2)3;1-2/h2-10,20H,1H3,(H,21,22);4H,1-3H3;1H2,2-3H3;1-2H/b;5-4+;;.

What are the key properties of acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene?

acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene has a molecular weight of 536.51 g/mol, XLogP of 8.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-bromo-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1H-indole;(E)-2-methoxybut-2-ene;2-methylprop-1-ene is sourced from PubChem (CID 142862760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).