2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole

C29H37N3 — CID 155701480

IUPAC2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole
SMILESC=C(C)c1ccc(-c2c[nH]c3ccc(C)cc23)cc1.CCCC(CCC)c1ncc(C)[nH]1
InChIInChI=1S/C18H17N.C11H20N2/c1-12(2)14-5-7-15(8-6-14)17-11-19-18-9-4-13(3)10-16(17)18;1-4-6-10(7-5-2)11-12-8-9(3)13-11/h4-11,19H,1H2,2-3H3;8,10H,4-7H2,1-3H3,(H,12,13)
InChIKeyUYEIQRXUPUKBTG-UHFFFAOYSA-N
MW427.64 g/mol
LogP8.58
Rot. Bonds7

About 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole

2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole (PubChem CID 155701480) has the molecular formula C29H37N3 and a molecular weight of 427.64 g/mol. Its IUPAC name is 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole.

Molecular Properties

Compound Name2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole
PubChem CID155701480
Molecular FormulaC29H37N3
Molecular Weight427.64 g/mol
Exact Mass427.30
IUPAC Name2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole
SMILESC=C(C)c1ccc(-c2c[nH]c3ccc(C)cc23)cc1.CCCC(CCC)c1ncc(C)[nH]1
InChIInChI=1S/C18H17N.C11H20N2/c1-12(2)14-5-7-15(8-6-14)17-11-19-18-9-4-13(3)10-16(17)18;1-4-6-10(7-5-2)11-12-8-9(3)13-11/h4-11,19H,1H2,2-3H3;8,10H,4-7H2,1-3H3,(H,12,13)
InChIKeyUYEIQRXUPUKBTG-UHFFFAOYSA-N
XLogP8.58
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole?
The IUPAC name of 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole (CID 155701480) is 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole.
What is the SMILES notation for 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole?
The canonical SMILES for 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole is C=C(C)c1ccc(-c2c[nH]c3ccc(C)cc23)cc1.CCCC(CCC)c1ncc(C)[nH]1.
What is the InChIKey of 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole?
The InChIKey is UYEIQRXUPUKBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C11H20N2/c1-12(2)14-5-7-15(8-6-14)17-11-19-18-9-4-13(3)10-16(17)18;1-4-6-10(7-5-2)11-12-8-9(3)13-11/h4-11,19H,1H2,2-3H3;8,10H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole?
2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole has a molecular weight of 427.64 g/mol, XLogP of 8.58, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-5-methyl-1H-imidazole;5-methyl-3-(4-prop-1-en-2-ylphenyl)-1H-indole is sourced from PubChem (CID 155701480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).