(2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone

C28H27N5O — CID 158666858

About (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone

(2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone (PubChem CID 158666858) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone
• PubChem CID: 158666858
• Molecular Formula: C28H27N5O
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.22
• IUPAC Name: (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone
• SMILES: Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cn1
• InChI: InChI=1S/C28H27N5O/c1-19-8-9-20(15-30-19)12-13-29-27(21-6-4-3-5-7-21)28(34)25-17-31-26-14-22(10-11-24(25)26)23-16-32-33(2)18-23/h3-11,14-18,27,29,31H,12-13H2,1-2H3/t27-/m1/s1
• InChIKey: DREDVGIVAHBBBV-HHHXNRCGSA-N
• XLogP: 5.03
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone?

The IUPAC name of (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone (CID 158666858) is (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone.

What is the SMILES notation for (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone?

The canonical SMILES for (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone is Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-c4cnn(C)c4)ccc23)c2ccccc2)cn1.

What is the InChIKey of (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone?

The InChIKey is DREDVGIVAHBBBV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27N5O/c1-19-8-9-20(15-30-19)12-13-29-27(21-6-4-3-5-7-21)28(34)25-17-31-26-14-22(10-11-24(25)26)23-16-32-33(2)18-23/h3-11,14-18,27,29,31H,12-13H2,1-2H3/t27-/m1/s1.

What are the key properties of (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone?

(2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone has a molecular weight of 449.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-[2-(6-methyl-3-pyridinyl)ethylamino]-2-phenylethanone is sourced from PubChem (CID 158666858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).