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

C25H29ClN2O3 — CID 71575919

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

2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-prop-2-enylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575919) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-prop-2-enylpyrrolo[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-prop-2-enylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71575919
• Molecular Formula: C25H29ClN2O3
• Molecular Weight: 440.97 g/mol
• Exact Mass: 440.19
• IUPAC Name: 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-prop-2-enylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21
• InChI: InChI=1S/C25H29ClN2O3/c1-8-13-28-16(4)14(2)19-21(17-9-11-18(26)12-10-17)20(15(3)27-23(19)28)22(24(29)30)31-25(5,6)7/h8-12,22H,1,13H2,2-7H3,(H,29,30)
• InChIKey: INDKGVLPMWZLMU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.97
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-prop-2-enylpyrrolo[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-prop-2-enylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575919) is 2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-prop-2-enylpyrrolo[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-prop-2-enylpyrrolo[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-prop-2-enylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCn1c(C)c(C)c2c(-c3ccc(Cl)cc3)c(C(OC(C)(C)C)C(=O)O)c(C)nc21.

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

The InChIKey is INDKGVLPMWZLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-8-13-28-16(4)14(2)19-21(17-9-11-18(26)12-10-17)20(15(3)27-23(19)28)22(24(29)30)31-25(5,6)7/h8-12,22H,1,13H2,2-7H3,(H,29,30).

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

2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-prop-2-enylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 440.97 g/mol, XLogP of 6.41, 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-prop-2-enylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).