3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one

C26H28N2O2 — CID 160885842

About 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one

3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 160885842) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

• Compound Name: 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
• PubChem CID: 160885842
• Molecular Formula: C26H28N2O2
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.22
• IUPAC Name: 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one
• SMILES: CC(C)C(=O)CCC1CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccccc2)C1
• InChI: InChI=1S/C26H28N2O2/c1-17(2)23(29)9-8-19-15-22-25(24(30)16-19)21(14-18-6-4-3-5-7-18)26(28-22)20-10-12-27-13-11-20/h3-7,10-13,17,19,28H,8-9,14-16H2,1-2H3
• InChIKey: SNPSVHYSSWLSLG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 62.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?

The IUPAC name of 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one (CID 160885842) is 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one.

What is the SMILES notation for 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?

The canonical SMILES for 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one is CC(C)C(=O)CCC1CC(=O)c2c([nH]c(-c3ccncc3)c2Cc2ccccc2)C1.

What is the InChIKey of 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?

The InChIKey is SNPSVHYSSWLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-17(2)23(29)9-8-19-15-22-25(24(30)16-19)21(14-18-6-4-3-5-7-18)26(28-22)20-10-12-27-13-11-20/h3-7,10-13,17,19,28H,8-9,14-16H2,1-2H3.

What are the key properties of 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one?

3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 400.52 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-(4-methyl-3-oxopentyl)-2-pyridin-4-yl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 160885842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).