3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole

C16H15N3 — CID 143131561

IUPAC3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole
SMILESC=C/C=C\c1cnc(-c2c(C)[nH]c3ccccc23)[nH]1
InChIInChI=1S/C16H15N3/c1-3-4-7-12-10-17-16(19-12)15-11(2)18-14-9-6-5-8-13(14)15/h3-10,18H,1H2,2H3,(H,17,19)/b7-4-
InChIKeySXQUVMWVLJFNGQ-DAXSKMNVSA-N
MW249.32 g/mol
LogP4.07
Rot. Bonds3

About 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole

3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole (PubChem CID 143131561) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole
PubChem CID143131561
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole
SMILESC=C/C=C\c1cnc(-c2c(C)[nH]c3ccccc23)[nH]1
InChIInChI=1S/C16H15N3/c1-3-4-7-12-10-17-16(19-12)15-11(2)18-14-9-6-5-8-13(14)15/h3-10,18H,1H2,2H3,(H,17,19)/b7-4-
InChIKeySXQUVMWVLJFNGQ-DAXSKMNVSA-N
XLogP4.07
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole?
The IUPAC name of 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole (CID 143131561) is 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole.
What is the SMILES notation for 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole?
The canonical SMILES for 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole is C=C/C=C\c1cnc(-c2c(C)[nH]c3ccccc23)[nH]1.
What is the InChIKey of 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole?
The InChIKey is SXQUVMWVLJFNGQ-DAXSKMNVSA-N. The full InChI is InChI=1S/C16H15N3/c1-3-4-7-12-10-17-16(19-12)15-11(2)18-14-9-6-5-8-13(14)15/h3-10,18H,1H2,2H3,(H,17,19)/b7-4-.
What are the key properties of 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole?
3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole has a molecular weight of 249.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1Z)-buta-1,3-dienyl]-1H-imidazol-2-yl]-2-methyl-1H-indole is sourced from PubChem (CID 143131561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).