4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid

C34H37NO6 — CID 122183686

IUPAC4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid
SMILESCOc1ccccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIInChI=1S/C34H37NO6/c1-24-29(12-8-15-32(36)37)30-13-7-11-27(34(30)35(24)23-33(38)39)19-16-25-17-20-28(21-18-25)41-22-6-5-10-26-9-3-4-14-31(26)40-2/h3-4,7,9,11,13-14,16-21H,5-6,8,10,12,15,22-23H2,1-2H3,(H,36,37)(H,38,39)/b19-16+
InChIKeyDVCMDMWEEGUIIT-KNTRCKAVSA-N
MW555.67 g/mol
LogP7.02
Rot. Bonds15

About 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid (PubChem CID 122183686) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid
PubChem CID122183686
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid
SMILESCOc1ccccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIInChI=1S/C34H37NO6/c1-24-29(12-8-15-32(36)37)30-13-7-11-27(34(30)35(24)23-33(38)39)19-16-25-17-20-28(21-18-25)41-22-6-5-10-26-9-3-4-14-31(26)40-2/h3-4,7,9,11,13-14,16-21H,5-6,8,10,12,15,22-23H2,1-2H3,(H,36,37)(H,38,39)/b19-16+
InChIKeyDVCMDMWEEGUIIT-KNTRCKAVSA-N
XLogP7.02
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid (CID 122183686) is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid is COc1ccccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1.
What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?
The InChIKey is DVCMDMWEEGUIIT-KNTRCKAVSA-N. The full InChI is InChI=1S/C34H37NO6/c1-24-29(12-8-15-32(36)37)30-13-7-11-27(34(30)35(24)23-33(38)39)19-16-25-17-20-28(21-18-25)41-22-6-5-10-26-9-3-4-14-31(26)40-2/h3-4,7,9,11,13-14,16-21H,5-6,8,10,12,15,22-23H2,1-2H3,(H,36,37)(H,38,39)/b19-16+.
What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid has a molecular weight of 555.67 g/mol, XLogP of 7.02, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2-methoxyphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 122183686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).