2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid

C30H29NO6S — CID 69380251

IUPAC2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid
SMILESO=C(O)CSc1cn(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIInChI=1S/C30H29NO6S/c32-28(33)20-31-19-27(38-21-29(34)35)26-10-6-7-23(30(26)31)14-11-22-12-15-25(16-13-22)37-18-5-4-17-36-24-8-2-1-3-9-24/h1-3,6-16,19H,4-5,17-18,20-21H2,(H,32,33)(H,34,35)
InChIKeyKLFPVMGLQYMQGU-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.31
Rot. Bonds14

About 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid

2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid (PubChem CID 69380251) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid
PubChem CID69380251
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid
SMILESO=C(O)CSc1cn(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccccc4)cc3)cccc12
InChIInChI=1S/C30H29NO6S/c32-28(33)20-31-19-27(38-21-29(34)35)26-10-6-7-23(30(26)31)14-11-22-12-15-25(16-13-22)37-18-5-4-17-36-24-8-2-1-3-9-24/h1-3,6-16,19H,4-5,17-18,20-21H2,(H,32,33)(H,34,35)
InChIKeyKLFPVMGLQYMQGU-UHFFFAOYSA-N
XLogP6.31
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
CID 59339528
4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68691107
4-[7-[2-[4-[4-(2-acetylphenoxy)butoxy]phenyl]ethenyl]-1-(carboxymethyl)indol-3-yl]-4-oxobutanoic acid
CID 68693954
4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 69377725
4-[1-(carboxymethyl)-5-fluoro-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68692888
4-[1-(carboxymethyl)-7-[(E)-2-[4-[3-(2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]ethenyl]indol-3-yl]-4-oxobutanoic acid
CID 69378898
4-[1-(carboxymethyl)-7-[2-[4-[4-(2,3-difluoro-4-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68692709
2-[7-[(E)-2-[4-[4-(2,3-difluorophenoxy)butoxy]phenyl]ethenyl]-3-(4-ethoxy-4-oxobutyl)indol-1-yl]acetic acid
CID 69380599
4-[1-(carboxymethyl)-7-[2-[4-[4-(4-fluoro-2-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68696349
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,4-dichloro-6-methylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 68696774
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68692864
2-[1-(carboxymethyl)-4-[2-[4-(4-phenylmethoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
CID 68691452

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid (CID 69380251) is 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid is O=C(O)CSc1cn(CC(=O)O)c2c(C=Cc3ccc(OCCCCOc4ccccc4)cc3)cccc12.
What is the InChIKey of 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid?
The InChIKey is KLFPVMGLQYMQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c32-28(33)20-31-19-27(38-21-29(34)35)26-10-6-7-23(30(26)31)14-11-22-12-15-25(16-13-22)37-18-5-4-17-36-24-8-2-1-3-9-24/h1-3,6-16,19H,4-5,17-18,20-21H2,(H,32,33)(H,34,35).
What are the key properties of 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid?
2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid has a molecular weight of 531.63 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethylsulfanyl)-7-[2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-1-yl]acetic acid is sourced from PubChem (CID 69380251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).