methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate

C35H47FN6O8 — CID 161060864

About methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate

methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate (PubChem CID 161060864) has the molecular formula C35H47FN6O8 and a molecular weight of 698.79 g/mol. Its IUPAC name is methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate
• PubChem CID: 161060864
• Molecular Formula: C35H47FN6O8
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.34
• IUPAC Name: methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate
• SMILES: COC(=O)CCCC1=CN(CCOCCOCCOCCC(=O)CCCNC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)NN1
• InChI: InChI=1S/C35H47FN6O8/c1-23-31(21-29-28-20-25(36)9-10-30(28)39-34(29)45)38-24(2)33(23)35(46)37-12-5-7-27(43)11-14-48-16-18-50-19-17-49-15-13-42-22-26(40-41-42)6-4-8-32(44)47-3/h9-10,20-22,38,40-41H,4-8,11-19H2,1-3H3,(H,37,46)(H,39,45)/b29-21-
• InChIKey: INBQLQBUKPCVIU-ANYBSYGZSA-N
• XLogP: 3.29
• TPSA: 172.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate?

The IUPAC name of methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate (CID 161060864) is methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate.

What is the SMILES notation for methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate?

The canonical SMILES for methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate is COC(=O)CCCC1=CN(CCOCCOCCOCCC(=O)CCCNC(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)NN1.

What is the InChIKey of methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate?

The InChIKey is INBQLQBUKPCVIU-ANYBSYGZSA-N. The full InChI is InChI=1S/C35H47FN6O8/c1-23-31(21-29-28-20-25(36)9-10-30(28)39-34(29)45)38-24(2)33(23)35(46)37-12-5-7-27(43)11-14-48-16-18-50-19-17-49-15-13-42-22-26(40-41-42)6-4-8-32(44)47-3/h9-10,20-22,38,40-41H,4-8,11-19H2,1-3H3,(H,37,46)(H,39,45)/b29-21-.

What are the key properties of methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate?

methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate has a molecular weight of 698.79 g/mol, XLogP of 3.29, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-[2-[2-[6-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butanoate is sourced from PubChem (CID 161060864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).