(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C24H26N6O3 — CID 51719174

About (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 51719174) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
• PubChem CID: 51719174
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
• SMILES: CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c2c1
• InChI: InChI=1S/C24H26N6O3/c1-15(2)23(31)28-17-5-6-18-19(14-27-20(18)12-17)21(24(32)33)29-8-10-30(11-9-29)22-16(13-25)4-3-7-26-22/h3-7,12,14-15,21,27H,8-11H2,1-2H3,(H,28,31)(H,32,33)/t21-/m1/s1
• InChIKey: HLAQGBKNXYGFAB-OAQYLSRUSA-N
• XLogP: 2.98
• TPSA: 125.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

The IUPAC name of (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 51719174) is (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

What is the SMILES notation for (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

The canonical SMILES for (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c2c1.

What is the InChIKey of (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

The InChIKey is HLAQGBKNXYGFAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15(2)23(31)28-17-5-6-18-19(14-27-20(18)12-17)21(24(32)33)29-8-10-30(11-9-29)22-16(13-25)4-3-7-26-22/h3-7,12,14-15,21,27H,8-11H2,1-2H3,(H,28,31)(H,32,33)/t21-/m1/s1.

What are the key properties of (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?

(2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 446.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 51719174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).