4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid

C37H34F5NO5 — CID 59378790

IUPAC4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)c(F)c(F)c(F)c4F)cc3)c2n1CC1(CC(=O)O)CC1
InChIInChI=1S/C37H34F5NO5/c1-22-26(8-5-10-29(44)45)27-9-4-6-24(36(27)43(22)21-37(17-18-37)20-30(46)47)14-11-23-12-15-25(16-13-23)48-19-3-2-7-28-31(38)33(40)35(42)34(41)32(28)39/h4,6,9,12-13,15-16H,2-3,5,7-8,10,17-21H2,1H3,(H,44,45)(H,46,47)
InChIKeyNKUAFBBOAGZFLJ-UHFFFAOYSA-N
MW667.67 g/mol
LogP8.11
Rot. Bonds14

About 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid

4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid (PubChem CID 59378790) has the molecular formula C37H34F5NO5 and a molecular weight of 667.67 g/mol. Its IUPAC name is 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid
PubChem CID59378790
Molecular FormulaC37H34F5NO5
Molecular Weight667.67 g/mol
Exact Mass667.24
IUPAC Name4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)c(F)c(F)c(F)c4F)cc3)c2n1CC1(CC(=O)O)CC1
InChIInChI=1S/C37H34F5NO5/c1-22-26(8-5-10-29(44)45)27-9-4-6-24(36(27)43(22)21-37(17-18-37)20-30(46)47)14-11-23-12-15-25(16-13-23)48-19-3-2-7-28-31(38)33(40)35(42)34(41)32(28)39/h4,6,9,12-13,15-16H,2-3,5,7-8,10,17-21H2,1H3,(H,44,45)(H,46,47)
InChIKeyNKUAFBBOAGZFLJ-UHFFFAOYSA-N
XLogP8.11
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.67
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid (CID 59378790) is 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)c(F)c(F)c(F)c4F)cc3)c2n1CC1(CC(=O)O)CC1.
What is the InChIKey of 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid?
The InChIKey is NKUAFBBOAGZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F5NO5/c1-22-26(8-5-10-29(44)45)27-9-4-6-24(36(27)43(22)21-37(17-18-37)20-30(46)47)14-11-23-12-15-25(16-13-23)48-19-3-2-7-28-31(38)33(40)35(42)34(41)32(28)39/h4,6,9,12-13,15-16H,2-3,5,7-8,10,17-21H2,1H3,(H,44,45)(H,46,47).
What are the key properties of 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid?
4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid has a molecular weight of 667.67 g/mol, XLogP of 8.11, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-2-methyl-7-[2-[4-[4-(2,3,4,5,6-pentafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 59378790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).