3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid

C28H28N2O4 — CID 164554034

About 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid

3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid (PubChem CID 164554034) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid
• PubChem CID: 164554034
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid
• SMILES: Cc1cc(-c2ccc3c(C)c(-c4cccc(C(=O)O)c4)n(C(=O)OC(C)(C)C)c3c2)cc(C)n1
• InChI: InChI=1S/C28H28N2O4/c1-16-12-22(13-17(2)29-16)19-10-11-23-18(3)25(20-8-7-9-21(14-20)26(31)32)30(24(23)15-19)27(33)34-28(4,5)6/h7-15H,1-6H3,(H,31,32)
• InChIKey: SIDWHSJJNXBKIO-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid?

The IUPAC name of 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid (CID 164554034) is 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid.

What is the SMILES notation for 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid?

The canonical SMILES for 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid is Cc1cc(-c2ccc3c(C)c(-c4cccc(C(=O)O)c4)n(C(=O)OC(C)(C)C)c3c2)cc(C)n1.

What is the InChIKey of 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid?

The InChIKey is SIDWHSJJNXBKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-16-12-22(13-17(2)29-16)19-10-11-23-18(3)25(20-8-7-9-21(14-20)26(31)32)30(24(23)15-19)27(33)34-28(4,5)6/h7-15H,1-6H3,(H,31,32).

What are the key properties of 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid?

3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid has a molecular weight of 456.54 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2,6-dimethyl-4-pyridinyl)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]benzoic acid is sourced from PubChem (CID 164554034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).