2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid

C35H36FNO6 — CID 68694901

About 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid

2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid (PubChem CID 68694901) has the molecular formula C35H36FNO6 and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid
• PubChem CID: 68694901
• Molecular Formula: C35H36FNO6
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.25
• IUPAC Name: 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid
• SMILES: Cc1c(CC2(CC(=O)O)CC2)c2c(F)ccc(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)c2n1CC(=O)O
• InChI: InChI=1S/C35H36FNO6/c1-24-29(21-35(17-18-35)22-31(38)39)33-30(36)16-13-26(34(33)37(24)23-32(40)41)12-9-25-10-14-28(15-11-25)43-20-6-5-19-42-27-7-3-2-4-8-27/h2-4,7-16H,5-6,17-23H2,1H3,(H,38,39)(H,40,41)/b12-9+
• InChIKey: DOBXQECSFIJTLW-FMIVXFBMSA-N
• XLogP: 7.38
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid (CID 68694901) is 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid is Cc1c(CC2(CC(=O)O)CC2)c2c(F)ccc(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)c2n1CC(=O)O.

What is the InChIKey of 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid?

The InChIKey is DOBXQECSFIJTLW-FMIVXFBMSA-N. The full InChI is InChI=1S/C35H36FNO6/c1-24-29(21-35(17-18-35)22-31(38)39)33-30(36)16-13-26(34(33)37(24)23-32(40)41)12-9-25-10-14-28(15-11-25)43-20-6-5-19-42-27-7-3-2-4-8-27/h2-4,7-16H,5-6,17-23H2,1H3,(H,38,39)(H,40,41)/b12-9+.

What are the key properties of 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid?

2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid has a molecular weight of 585.67 g/mol, XLogP of 7.38, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-(carboxymethyl)-4-fluoro-2-methyl-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 68694901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).