N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide

C29H33N5O4 — CID 126762310

About N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide

N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide (PubChem CID 126762310) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide
• PubChem CID: 126762310
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide
• SMILES: CNn1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C)C5)cc4)c3)c(OCCCOC)cc21
• InChI: InChI=1S/C29H33N5O4/c1-30-34-12-10-22-15-27(26(17-25(22)34)37-14-4-13-36-3)38-24-9-11-31-28(16-24)32-29(35)21-7-5-20(6-8-21)23-18-33(2)19-23/h5-12,15-17,23,30H,4,13-14,18-19H2,1-3H3,(H,31,32,35)
• InChIKey: MSGGBWYPQHXHLE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
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 N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide?

The IUPAC name of N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide (CID 126762310) is N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide.

What is the SMILES notation for N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide?

The canonical SMILES for N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide is CNn1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(C)C5)cc4)c3)c(OCCCOC)cc21.

What is the InChIKey of N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide?

The InChIKey is MSGGBWYPQHXHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-30-34-12-10-22-15-27(26(17-25(22)34)37-14-4-13-36-3)38-24-9-11-31-28(16-24)32-29(35)21-7-5-20(6-8-21)23-18-33(2)19-23/h5-12,15-17,23,30H,4,13-14,18-19H2,1-3H3,(H,31,32,35).

What are the key properties of N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide?

N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide has a molecular weight of 515.61 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(3-methoxypropoxy)-1-(methylamino)indol-5-yl]oxy-2-pyridinyl]-4-(1-methylazetidin-3-yl)benzamide is sourced from PubChem (CID 126762310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).