[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone

C29H41N5O5 — CID 57257294

About [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone

[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 57257294) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone
• PubChem CID: 57257294
• Molecular Formula: C29H41N5O5
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.31
• IUPAC Name: [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone
• SMILES: CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2c[nH]c3cc(OCCOCCOCCO)ccc23)CC1
• InChI: InChI=1S/C29H41N5O5/c1-21(2)32-26-5-4-10-30-28(26)33(3)22-8-11-34(12-9-22)29(36)25-20-31-27-19-23(6-7-24(25)27)39-18-17-38-16-15-37-14-13-35/h4-7,10,19-22,31-32,35H,8-9,11-18H2,1-3H3
• InChIKey: OSSPDLBSMJCGMJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 112.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone?

The IUPAC name of [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 57257294) is [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone?

The canonical SMILES for [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone is CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2c[nH]c3cc(OCCOCCOCCO)ccc23)CC1.

What is the InChIKey of [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone?

The InChIKey is OSSPDLBSMJCGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-21(2)32-26-5-4-10-30-28(26)33(3)22-8-11-34(12-9-22)29(36)25-20-31-27-19-23(6-7-24(25)27)39-18-17-38-16-15-37-14-13-35/h4-7,10,19-22,31-32,35H,8-9,11-18H2,1-3H3.

What are the key properties of [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone?

[6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 539.68 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1H-indol-3-yl]-[4-[methyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 57257294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).