4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

C34H37NO6 — CID 68694196

IUPAC4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
SMILESCc1cc(C)cc(OCCCCOc2ccc(/C=C/c3cccc4c3c(CC(=O)O)cn4CCCC(=O)O)cc2)c1
InChIInChI=1S/C34H37NO6/c1-24-19-25(2)21-30(20-24)41-18-4-3-17-40-29-14-11-26(12-15-29)10-13-27-7-5-8-31-34(27)28(22-33(38)39)23-35(31)16-6-9-32(36)37/h5,7-8,10-15,19-21,23H,3-4,6,9,16-18,22H2,1-2H3,(H,36,37)(H,38,39)/b13-10+
InChIKeyTUKJWBSCERRCHE-JLHYYAGUSA-N
MW555.67 g/mol
LogP7.16
Rot. Bonds15

About 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 68694196) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
PubChem CID68694196
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
SMILESCc1cc(C)cc(OCCCCOc2ccc(/C=C/c3cccc4c3c(CC(=O)O)cn4CCCC(=O)O)cc2)c1
InChIInChI=1S/C34H37NO6/c1-24-19-25(2)21-30(20-24)41-18-4-3-17-40-29-14-11-26(12-15-29)10-13-27-7-5-8-31-34(27)28(22-33(38)39)23-35(31)16-6-9-32(36)37/h5,7-8,10-15,19-21,23H,3-4,6,9,16-18,22H2,1-2H3,(H,36,37)(H,38,39)/b13-10+
InChIKeyTUKJWBSCERRCHE-JLHYYAGUSA-N
XLogP7.16
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 ≤ 57.16
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'}

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Related Compounds

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-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695907
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68692151
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-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
CID 68696283
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-propylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69378115
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68693014
4-[4-[2-[4-[4-(2-acetyl-5-fluorophenoxy)butoxy]phenyl]ethenyl]-3-(carboxymethyl)indol-1-yl]butanoic acid
CID 69379372
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68690095
4-[3-(carboxymethyl)-4-[2-[4-[4-(2-chloro-6-fluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68688935
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68695119

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 68694196) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is Cc1cc(C)cc(OCCCCOc2ccc(/C=C/c3cccc4c3c(CC(=O)O)cn4CCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
The InChIKey is TUKJWBSCERRCHE-JLHYYAGUSA-N. The full InChI is InChI=1S/C34H37NO6/c1-24-19-25(2)21-30(20-24)41-18-4-3-17-40-29-14-11-26(12-15-29)10-13-27-7-5-8-31-34(27)28(22-33(38)39)23-35(31)16-6-9-32(36)37/h5,7-8,10-15,19-21,23H,3-4,6,9,16-18,22H2,1-2H3,(H,36,37)(H,38,39)/b13-10+.
What are the key properties of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 555.67 g/mol, XLogP of 7.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68694196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).