4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C33H31F4NO5 — CID 87131159

About 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 87131159) has the molecular formula C33H31F4NO5 and a molecular weight of 597.61 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 87131159
• Molecular Formula: C33H31F4NO5
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.21
• IUPAC Name: 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(=O)O
• InChI: InChI=1S/C33H31F4NO5/c1-20-24(8-5-10-29(39)40)25-9-4-6-22(33(25)38(20)19-30(41)42)14-11-21-12-15-23(16-13-21)43-17-3-2-7-26-27(34)18-28(35)32(37)31(26)36/h4,6,9,11-16,18H,2-3,5,7-8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+
• InChIKey: ANIDECMVXLMTSQ-SDNWHVSQSA-N
• XLogP: 7.57
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 87131159) is 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CC(=O)O.

What is the InChIKey of 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is ANIDECMVXLMTSQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C33H31F4NO5/c1-20-24(8-5-10-29(39)40)25-9-4-6-22(33(25)38(20)19-30(41)42)14-11-21-12-15-23(16-13-21)43-17-3-2-7-26-27(34)18-28(35)32(37)31(26)36/h4,6,9,11-16,18H,2-3,5,7-8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+.

What are the key properties of 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 597.61 g/mol, XLogP of 7.57, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 87131159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).