3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid

C37H41FN6O5 — CID 177170874

About 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid

3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid (PubChem CID 177170874) has the molecular formula C37H41FN6O5 and a molecular weight of 668.77 g/mol. Its IUPAC name is 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid
• PubChem CID: 177170874
• Molecular Formula: C37H41FN6O5
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.31
• IUPAC Name: 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid
• SMILES: CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)CC(=O)O)C3)n(CC)c12
• InChI: InChI=1S/C37H41FN6O5/c1-5-30-28(10-9-23(3)40-30)29-17-26(37(48)42-14-12-41(13-15-42)36-32(49-4)19-27(38)21-39-36)16-25-18-31(44(6-2)35(25)29)24-8-7-11-43(22-24)33(45)20-34(46)47/h8-10,16-19,21H,5-7,11-15,20,22H2,1-4H3,(H,46,47)
• InChIKey: MQOMOXNFUGFNEN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid?

The IUPAC name of 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid (CID 177170874) is 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid?

The canonical SMILES for 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid is CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ncc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)CC(=O)O)C3)n(CC)c12.

What is the InChIKey of 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid?

The InChIKey is MQOMOXNFUGFNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O5/c1-5-30-28(10-9-23(3)40-30)29-17-26(37(48)42-14-12-41(13-15-42)36-32(49-4)19-27(38)21-39-36)16-25-18-31(44(6-2)35(25)29)24-8-7-11-43(22-24)33(45)20-34(46)47/h8-10,16-19,21H,5-7,11-15,20,22H2,1-4H3,(H,46,47).

What are the key properties of 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid?

3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid has a molecular weight of 668.77 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 177170874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).