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

C32H37N5O6 — CID 118601717

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

5-[[2-[[4-[1-(2-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide (PubChem CID 118601717) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 5-[[2-[[4-[1-(2-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[4-[1-(2-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide
• PubChem CID: 118601717
• Molecular Formula: C32H37N5O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.27
• IUPAC Name: 5-[[2-[[4-[1-(2-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide
• SMILES: CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)O)C5)cc4)c3)c(OCCCOC)cc21
• InChI: InChI=1S/C32H37N5O6/c1-21(38)18-36-19-25(20-36)22-5-7-23(8-6-22)31(39)35-30-16-26(9-11-34-30)43-29-15-24-10-12-37(32(40)33-2)27(24)17-28(29)42-14-4-13-41-3/h5-12,15-17,21,25,38H,4,13-14,18-20H2,1-3H3,(H,33,40)(H,34,35,39)
• InChIKey: AYIQEIITPFGZHZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 127.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• 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-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide?

The IUPAC name of 5-[[2-[[4-[1-(2-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide (CID 118601717) is 5-[[2-[[4-[1-(2-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide.

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

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

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

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

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

5-[[2-[[4-[1-(2-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide has a molecular weight of 587.68 g/mol, XLogP of 4.46, 12 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-hydroxypropyl)azetidin-3-yl]benzoyl]amino]-4-pyridinyl]oxy]-6-(3-methoxypropoxy)-N-methylindole-1-carboxamide is sourced from PubChem (CID 118601717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).