acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine

C25H26N4O — CID 143131585

IUPACacetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine
SMILESC#C.C=C/C=C\c1nc(-c2c(O)[nH]c3ccc(C)cc23)[nH]c1C.Cc1cccnc1
InChIInChI=1S/C17H17N3O.C6H7N.C2H2/c1-4-5-6-13-11(3)18-16(19-13)15-12-9-10(2)7-8-14(12)20-17(15)21;1-6-3-2-4-7-5-6;1-2/h4-9,20-21H,1H2,2-3H3,(H,18,19);2-5H,1H3;1-2H/b6-5-;;
InChIKeyNJZZKGDVDALEFX-XNOMRPDFSA-N
MW398.51 g/mol
LogP5.72
Rot. Bonds3

About acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine

acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine (PubChem CID 143131585) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine.

Molecular Properties

Compound Nameacetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine
PubChem CID143131585
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Nameacetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine
SMILESC#C.C=C/C=C\c1nc(-c2c(O)[nH]c3ccc(C)cc23)[nH]c1C.Cc1cccnc1
InChIInChI=1S/C17H17N3O.C6H7N.C2H2/c1-4-5-6-13-11(3)18-16(19-13)15-12-9-10(2)7-8-14(12)20-17(15)21;1-6-3-2-4-7-5-6;1-2/h4-9,20-21H,1H2,2-3H3,(H,18,19);2-5H,1H3;1-2H/b6-5-;;
InChIKeyNJZZKGDVDALEFX-XNOMRPDFSA-N
XLogP5.72
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine?
The IUPAC name of acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine (CID 143131585) is acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine.
What is the SMILES notation for acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine?
The canonical SMILES for acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine is C#C.C=C/C=C\c1nc(-c2c(O)[nH]c3ccc(C)cc23)[nH]c1C.Cc1cccnc1.
What is the InChIKey of acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine?
The InChIKey is NJZZKGDVDALEFX-XNOMRPDFSA-N. The full InChI is InChI=1S/C17H17N3O.C6H7N.C2H2/c1-4-5-6-13-11(3)18-16(19-13)15-12-9-10(2)7-8-14(12)20-17(15)21;1-6-3-2-4-7-5-6;1-2/h4-9,20-21H,1H2,2-3H3,(H,18,19);2-5H,1H3;1-2H/b6-5-;;.
What are the key properties of acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine?
acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine has a molecular weight of 398.51 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-methyl-1H-indol-2-ol;3-methylpyridine is sourced from PubChem (CID 143131585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).