2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid

C32H33NO6 — CID 68692864

IUPAC2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
SMILESCc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CC(=O)O)cc1
InChIInChI=1S/C32H33NO6/c1-22-7-5-8-23(2)32(22)39-18-4-3-17-38-27-15-12-24(13-16-27)11-14-25-9-6-10-28-31(25)26(19-29(34)35)20-33(28)21-30(36)37/h5-16,20H,3-4,17-19,21H2,1-2H3,(H,34,35)(H,36,37)/b14-11+
InChIKeyMXALAXDZFJTDFG-SDNWHVSQSA-N
MW527.62 g/mol
LogP6.38
Rot. Bonds13

About 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid

2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid (PubChem CID 68692864) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
PubChem CID68692864
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
SMILESCc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CC(=O)O)cc1
InChIInChI=1S/C32H33NO6/c1-22-7-5-8-23(2)32(22)39-18-4-3-17-38-27-15-12-24(13-16-27)11-14-25-9-6-10-28-31(25)26(19-29(34)35)20-33(28)21-30(36)37/h5-16,20H,3-4,17-19,21H2,1-2H3,(H,34,35)(H,36,37)/b14-11+
InChIKeyMXALAXDZFJTDFG-SDNWHVSQSA-N
XLogP6.38
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68693014
2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
CID 68691452
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68695308
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69378115
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68691313
4-[3-(carboxymethyl)-4-[2-[4-[4-(4-fluoro-2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69378550
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69377680
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68694196
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-fluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695774
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68692151
4-[3-(carboxymethyl)-4-[(E)-2-(4-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
CID 68696283
4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695907

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid (CID 68692864) is 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid is Cc1cccc(C)c1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CC(=O)O)cc1.
What is the InChIKey of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The InChIKey is MXALAXDZFJTDFG-SDNWHVSQSA-N. The full InChI is InChI=1S/C32H33NO6/c1-22-7-5-8-23(2)32(22)39-18-4-3-17-38-27-15-12-24(13-16-27)11-14-25-9-6-10-28-31(25)26(19-29(34)35)20-33(28)21-30(36)37/h5-16,20H,3-4,17-19,21H2,1-2H3,(H,34,35)(H,36,37)/b14-11+.
What are the key properties of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid has a molecular weight of 527.62 g/mol, XLogP of 6.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 68692864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).