2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone

C24H28N6O — CID 92630778

About 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (PubChem CID 92630778) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
• PubChem CID: 92630778
• Molecular Formula: C24H28N6O
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.23
• IUPAC Name: 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone
• SMILES: CC(C)Nc1n[nH]c2nc([C@H]3CCCN(C(=O)Cc4c[nH]c5ccccc45)C3)ccc12
• InChI: InChI=1S/C24H28N6O/c1-15(2)26-23-19-9-10-20(27-24(19)29-28-23)16-6-5-11-30(14-16)22(31)12-17-13-25-21-8-4-3-7-18(17)21/h3-4,7-10,13,15-16,25H,5-6,11-12,14H2,1-2H3,(H2,26,27,28,29)/t16-/m0/s1
• InChIKey: DJNGDTGYNMHNGY-INIZCTEOSA-N
• XLogP: 4.21
• TPSA: 89.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone (CID 92630778) is 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is CC(C)Nc1n[nH]c2nc([C@H]3CCCN(C(=O)Cc4c[nH]c5ccccc45)C3)ccc12.

What is the InChIKey of 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?

The InChIKey is DJNGDTGYNMHNGY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O/c1-15(2)26-23-19-9-10-20(27-24(19)29-28-23)16-6-5-11-30(14-16)22(31)12-17-13-25-21-8-4-3-7-18(17)21/h3-4,7-10,13,15-16,25H,5-6,11-12,14H2,1-2H3,(H2,26,27,28,29)/t16-/m0/s1.

What are the key properties of 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone?

2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 416.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indol-3-yl)-1-[(3S)-3-[3-(propan-2-ylamino)-1H-pyrazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92630778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).