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

C34H34ClNO5 — CID 122183753

IUPAC4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIInChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHMRYVKBVRIXMOC-UHFFFAOYSA-N
MW572.10 g/mol
LogP7.20
Rot. Bonds12

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

4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid (PubChem CID 122183753) has the molecular formula C34H34ClNO5 and a molecular weight of 572.10 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid
PubChem CID122183753
Molecular FormulaC34H34ClNO5
Molecular Weight572.10 g/mol
Exact Mass571.21
IUPAC Name4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIInChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyHMRYVKBVRIXMOC-UHFFFAOYSA-N
XLogP7.20
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.10
LogP ≤ 57.20
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-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid (CID 122183753) is 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid is Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1.
What is the InChIKey of 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid?
The InChIKey is HMRYVKBVRIXMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid?
4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid has a molecular weight of 572.10 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 122183753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).