ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one

C28H33N3O3 — CID 143833746

About ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one

ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one (PubChem CID 143833746) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

• Compound Name: ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
• PubChem CID: 143833746
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
• SMILES: CC.CCOCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2
• InChI: InChI=1S/C26H27N3O3.C2H6/c1-2-31-18-29-24-10-12-27-16-23(24)22-9-8-20(14-25(22)29)28-13-11-21(15-26(28)30)32-17-19-6-4-3-5-7-19;1-2/h3-9,11,13-15,27H,2,10,12,16-18H2,1H3;1-2H3
• InChIKey: QHLHVILEPORAHW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 57.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?

The IUPAC name of ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one (CID 143833746) is ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one.

What is the SMILES notation for ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?

The canonical SMILES for ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one is CC.CCOCn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CNCC2.

What is the InChIKey of ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?

The InChIKey is QHLHVILEPORAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3.C2H6/c1-2-31-18-29-24-10-12-27-16-23(24)22-9-8-20(14-25(22)29)28-13-11-21(15-26(28)30)32-17-19-6-4-3-5-7-19;1-2/h3-9,11,13-15,27H,2,10,12,16-18H2,1H3;1-2H3.

What are the key properties of ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one?

ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one has a molecular weight of 459.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 143833746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).