2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide

C33H37N5O5 — CID 73057225

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide (PubChem CID 73057225) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide
• PubChem CID: 73057225
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1nnc(-c2cc3ccccc3nc2OC)o1
• InChI: InChI=1S/C33H37N5O5/c1-5-22(39)12-7-6-8-14-29(35-30(40)19-24-20(2)34-28-16-15-23(41-3)18-25(24)28)33-38-37-32(43-33)26-17-21-11-9-10-13-27(21)36-31(26)42-4/h9-11,13,15-18,29,34H,5-8,12,14,19H2,1-4H3,(H,35,40)/t29-/m0/s1
• InChIKey: YVHDVCKFZBZYII-LJAQVGFWSA-N
• XLogP: 6.42
• TPSA: 132.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide?

The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide (CID 73057225) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide.

What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide?

The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide is CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1nnc(-c2cc3ccccc3nc2OC)o1.

What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide?

The InChIKey is YVHDVCKFZBZYII-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-5-22(39)12-7-6-8-14-29(35-30(40)19-24-20(2)34-28-16-15-23(41-3)18-25(24)28)33-38-37-32(43-33)26-17-21-11-9-10-13-27(21)36-31(26)42-4/h9-11,13,15-18,29,34H,5-8,12,14,19H2,1-4H3,(H,35,40)/t29-/m0/s1.

What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide?

2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide has a molecular weight of 583.69 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]acetamide is sourced from PubChem (CID 73057225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).