(2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H35ClN4O4 — CID 118206937

About (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118206937) has the molecular formula C28H35ClN4O4 and a molecular weight of 527.07 g/mol. Its IUPAC name is (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118206937
• Molecular Formula: C28H35ClN4O4
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.23
• IUPAC Name: (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)N1CCN(Cc2cc3c(-c4ccc(Cl)cc4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)CC1
• InChI: InChI=1S/C28H35ClN4O4/c1-17-23(25(27(35)36)37-28(3,4)5)24(19-7-9-20(29)10-8-19)22-15-21(31(6)26(22)30-17)16-32-11-13-33(14-12-32)18(2)34/h7-10,15,25H,11-14,16H2,1-6H3,(H,35,36)/t25-/m0/s1
• InChIKey: HEBBRCPJQUQAKD-VWLOTQADSA-N
• XLogP: 4.81
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118206937) is (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)N1CCN(Cc2cc3c(-c4ccc(Cl)cc4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)CC1.

What is the InChIKey of (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HEBBRCPJQUQAKD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-17-23(25(27(35)36)37-28(3,4)5)24(19-7-9-20(29)10-8-19)22-15-21(31(6)26(22)30-17)16-32-11-13-33(14-12-32)18(2)34/h7-10,15,25H,11-14,16H2,1-6H3,(H,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 527.07 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118206937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).