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

C28H30ClN3O3 — CID 71576042

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

2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576042) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71576042
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(c(C)c(C)n2Cc2ccncc2)c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H30ClN3O3/c1-16-18(3)32(15-19-11-13-30-14-12-19)26-22(16)24(20-7-9-21(29)10-8-20)23(17(2)31-26)25(27(33)34)35-28(4,5)6/h7-14,25H,15H2,1-6H3,(H,33,34)
• InChIKey: BEABJOUNDIXBME-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576042) is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2Cc2ccncc2)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-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BEABJOUNDIXBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-16-18(3)32(15-19-11-13-30-14-12-19)26-22(16)24(20-7-9-21(29)10-8-20)23(17(2)31-26)25(27(33)34)35-28(4,5)6/h7-14,25H,15H2,1-6H3,(H,33,34).

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

2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 492.02 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).