1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one

C30H36N6O3 — CID 59555577

About 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one

1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one (PubChem CID 59555577) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
• PubChem CID: 59555577
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one
• SMILES: O=C(C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1)N1CCN(CCOCCO)CC1
• InChI: InChI=1S/C30H36N6O3/c37-18-20-39-19-17-35-13-15-36(16-14-35)30(38)29(21-23-22-32-28-4-2-1-3-27(23)28)34-25-7-5-24(6-8-25)33-26-9-11-31-12-10-26/h1-12,22,29,32,34,37H,13-21H2,(H,31,33)
• InChIKey: QCKVRBQMDCEYKW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 105.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?

The IUPAC name of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one (CID 59555577) is 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one.

What is the SMILES notation for 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?

The canonical SMILES for 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one is O=C(C(Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1)N1CCN(CCOCCO)CC1.

What is the InChIKey of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?

The InChIKey is QCKVRBQMDCEYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c37-18-20-39-19-17-35-13-15-36(16-14-35)30(38)29(21-23-22-32-28-4-2-1-3-27(23)28)34-25-7-5-24(6-8-25)33-26-9-11-31-12-10-26/h1-12,22,29,32,34,37H,13-21H2,(H,31,33).

What are the key properties of 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one?

1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one has a molecular weight of 528.66 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-(1H-indol-3-yl)-2-[4-(pyridin-4-ylamino)anilino]propan-1-one is sourced from PubChem (CID 59555577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).