2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid

C30H27ClF2N2O4 — CID 126640531

About 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 126640531) has the molecular formula C30H27ClF2N2O4 and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
• PubChem CID: 126640531
• Molecular Formula: C30H27ClF2N2O4
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid
• SMILES: Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2cc3ccoc3cc2Cl)c1C(C)(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H27ClF2N2O4/c1-16-26(30(5,28(36)37)39-29(2,3)4)25(20-13-18-9-11-38-24(18)14-21(20)31)19-8-10-35(27(19)34-16)15-17-6-7-22(32)23(33)12-17/h6-14H,15H2,1-5H3,(H,36,37)
• InChIKey: AHAFDQHBRNFZMU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?

The IUPAC name of 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 126640531) is 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid.

What is the SMILES notation for 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?

The canonical SMILES for 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2cc3ccoc3cc2Cl)c1C(C)(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?

The InChIKey is AHAFDQHBRNFZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N2O4/c1-16-26(30(5,28(36)37)39-29(2,3)4)25(20-13-18-9-11-38-24(18)14-21(20)31)19-8-10-35(27(19)34-16)15-17-6-7-22(32)23(33)12-17/h6-14H,15H2,1-5H3,(H,36,37).

What are the key properties of 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid?

2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 553.01 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-1-benzofuran-5-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 126640531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).