4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid

C36H37ClFNO5 — CID 122183763

IUPAC4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid
SMILESCc1c(Cl)cccc1CCCCOc1ccc(C#Cc2c(F)ccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIInChI=1S/C36H37ClFNO5/c1-24-27(9-5-11-32(24)37)8-3-4-23-44-28-17-14-26(15-18-28)16-19-31-33(38)21-20-30-29(10-6-12-34(40)41)25(2)39(36(30)31)22-7-13-35(42)43/h5,9,11,14-15,17-18,20-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyJGQFAHBWKGZBIA-UHFFFAOYSA-N
MW618.15 g/mol
LogP8.12
Rot. Bonds14

About 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid

4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid (PubChem CID 122183763) has the molecular formula C36H37ClFNO5 and a molecular weight of 618.15 g/mol. Its IUPAC name is 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid
PubChem CID122183763
Molecular FormulaC36H37ClFNO5
Molecular Weight618.15 g/mol
Exact Mass617.23
IUPAC Name4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid
SMILESCc1c(Cl)cccc1CCCCOc1ccc(C#Cc2c(F)ccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIInChI=1S/C36H37ClFNO5/c1-24-27(9-5-11-32(24)37)8-3-4-23-44-28-17-14-26(15-18-28)16-19-31-33(38)21-20-30-29(10-6-12-34(40)41)25(2)39(36(30)31)22-7-13-35(42)43/h5,9,11,14-15,17-18,20-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyJGQFAHBWKGZBIA-UHFFFAOYSA-N
XLogP8.12
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 58.12
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid (CID 122183763) is 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid is Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2c(F)ccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1.
What is the InChIKey of 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid?
The InChIKey is JGQFAHBWKGZBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFNO5/c1-24-27(9-5-11-32(24)37)8-3-4-23-44-28-17-14-26(15-18-28)16-19-31-33(38)21-20-30-29(10-6-12-34(40)41)25(2)39(36(30)31)22-7-13-35(42)43/h5,9,11,14-15,17-18,20-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid?
4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid has a molecular weight of 618.15 g/mol, XLogP of 8.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-carboxypropyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-6-fluoro-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 122183763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).