5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide

C32H37N5O6 — CID 90349008

About 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide

5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide (PubChem CID 90349008) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide
• PubChem CID: 90349008
• Molecular Formula: C32H37N5O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.27
• IUPAC Name: 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)(C)O)C5)cc4)c3)c(OCCOC)cc21
• InChI: InChI=1S/C32H37N5O6/c1-32(2,40)20-36-18-24(19-36)21-5-7-22(8-6-21)30(38)35-29-16-25(9-11-34-29)43-28-15-23-10-12-37(31(39)33-3)26(23)17-27(28)42-14-13-41-4/h5-12,15-17,24,40H,13-14,18-20H2,1-4H3,(H,33,39)(H,34,35,38)
• InChIKey: NOZLPDLIFBZXCV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?

The IUPAC name of 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide (CID 90349008) is 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide.

What is the SMILES notation for 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?

The canonical SMILES for 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)(C)O)C5)cc4)c3)c(OCCOC)cc21.

What is the InChIKey of 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?

The InChIKey is NOZLPDLIFBZXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-32(2,40)20-36-18-24(19-36)21-5-7-22(8-6-21)30(38)35-29-16-25(9-11-34-29)43-28-15-23-10-12-37(31(39)33-3)26(23)17-27(28)42-14-13-41-4/h5-12,15-17,24,40H,13-14,18-20H2,1-4H3,(H,33,39)(H,34,35,38).

What are the key properties of 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide?

5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(2-methoxyethoxy)-N-methylindole-1-carboxamide is sourced from PubChem (CID 90349008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).