1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

C25H32N4O — CID 124817903

About 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 124817903) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 124817903
• Molecular Formula: C25H32N4O
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.26
• IUPAC Name: 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@H](c2[nH]c3ncccc3c2CN(C)C[C@@H](C)c2ccccc2)C1
• InChI: InChI=1S/C25H32N4O/c1-18(20-9-5-4-6-10-20)15-28(3)17-23-22-12-7-13-26-25(22)27-24(23)21-11-8-14-29(16-21)19(2)30/h4-7,9-10,12-13,18,21H,8,11,14-17H2,1-3H3,(H,26,27)/t18-,21+/m1/s1
• InChIKey: PKBNUEFQKBVAND-NQIIRXRSSA-N
• XLogP: 4.52
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 124817903) is 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](c2[nH]c3ncccc3c2CN(C)C[C@@H](C)c2ccccc2)C1.

What is the InChIKey of 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is PKBNUEFQKBVAND-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H32N4O/c1-18(20-9-5-4-6-10-20)15-28(3)17-23-22-12-7-13-26-25(22)27-24(23)21-11-8-14-29(16-21)19(2)30/h4-7,9-10,12-13,18,21H,8,11,14-17H2,1-3H3,(H,26,27)/t18-,21+/m1/s1.

What are the key properties of 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?

1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 404.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124817903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).