1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone

C26H32N4O3 — CID 57456451

IUPAC1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone
SMILESCC(=O)N1C=CN(C(C)=O)C1c1c[nH]c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc12
InChIInChI=1S/C26H32N4O3/c1-16(31)28-8-9-29(17(2)32)23(28)21-13-27-22-7-6-18(10-20(21)22)24(33)30-15-26(5)12-19(30)11-25(3,4)14-26/h6-10,13,19,23,27H,11-12,14-15H2,1-5H3
InChIKeyJQVYWCHUEKNOEK-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.39
Rot. Bonds2

About 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone

1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone (PubChem CID 57456451) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone
PubChem CID57456451
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone
SMILESCC(=O)N1C=CN(C(C)=O)C1c1c[nH]c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc12
InChIInChI=1S/C26H32N4O3/c1-16(31)28-8-9-29(17(2)32)23(28)21-13-27-22-7-6-18(10-20(21)22)24(33)30-15-26(5)12-19(30)11-25(3,4)14-26/h6-10,13,19,23,27H,11-12,14-15H2,1-5H3
InChIKeyJQVYWCHUEKNOEK-UHFFFAOYSA-N
XLogP4.39
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone?
The IUPAC name of 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone (CID 57456451) is 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone?
The canonical SMILES for 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone is CC(=O)N1C=CN(C(C)=O)C1c1c[nH]c2ccc(C(=O)N3CC4(C)CC3CC(C)(C)C4)cc12.
What is the InChIKey of 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone?
The InChIKey is JQVYWCHUEKNOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-16(31)28-8-9-29(17(2)32)23(28)21-13-27-22-7-6-18(10-20(21)22)24(33)30-15-26(5)12-19(30)11-25(3,4)14-26/h6-10,13,19,23,27H,11-12,14-15H2,1-5H3.
What are the key properties of 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone?
1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone has a molecular weight of 448.57 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone is sourced from PubChem (CID 57456451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).