2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H33ClN2O3 — CID 71576116

About 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576116) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71576116
• Molecular Formula: C26H33ClN2O3
• Molecular Weight: 457.01 g/mol
• Exact Mass: 456.22
• IUPAC Name: 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(c(C)c(C)n2CC(C)C)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H33ClN2O3/c1-14(2)13-29-17(5)15(3)20-22(18-9-11-19(27)12-10-18)21(16(4)28-24(20)29)23(25(30)31)32-26(6,7)8/h9-12,14,23H,13H2,1-8H3,(H,30,31)
• InChIKey: FRXVRYXWCLYXHN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.01
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576116) is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC(C)C)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FRXVRYXWCLYXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-14(2)13-29-17(5)15(3)20-22(18-9-11-19(27)12-10-18)21(16(4)28-24(20)29)23(25(30)31)32-26(6,7)8/h9-12,14,23H,13H2,1-8H3,(H,30,31).

What are the key properties of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 457.01 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).