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

C30H28ClNO6 — CID 68695308

IUPAC2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CC(=O)O)c2cccc(/C=C/c3ccc(OCCCCOc4ccccc4Cl)cc3)c12
InChIInChI=1S/C30H28ClNO6/c31-25-7-1-2-9-27(25)38-17-4-3-16-37-24-14-11-21(12-15-24)10-13-22-6-5-8-26-30(22)23(18-28(33)34)19-32(26)20-29(35)36/h1-2,5-15,19H,3-4,16-18,20H2,(H,33,34)(H,35,36)/b13-10+
InChIKeyPWGLSONOKLJXDJ-JLHYYAGUSA-N
MW534.01 g/mol
LogP6.41
Rot. Bonds13

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

2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid (PubChem CID 68695308) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
PubChem CID68695308
Molecular FormulaC30H28ClNO6
Molecular Weight534.01 g/mol
Exact Mass533.16
IUPAC Name2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CC(=O)O)c2cccc(/C=C/c3ccc(OCCCCOc4ccccc4Cl)cc3)c12
InChIInChI=1S/C30H28ClNO6/c31-25-7-1-2-9-27(25)38-17-4-3-16-37-24-14-11-21(12-15-24)10-13-22-6-5-8-26-30(22)23(18-28(33)34)19-32(26)20-29(35)36/h1-2,5-15,19H,3-4,16-18,20H2,(H,33,34)(H,35,36)/b13-10+
InChIKeyPWGLSONOKLJXDJ-JLHYYAGUSA-N
XLogP6.41
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 56.41
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

2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68691313
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-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68692864
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69377680
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-pent-4-enoxyphenyl)ethenyl]indol-1-yl]butanoic acid
CID 68696283
4-[3-(carboxymethyl)-4-[2-[4-[4-(2,3,4-trifluorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68690095
2-[1-(carboxymethyl)-7-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]indol-3-yl]acetic acid
CID 59339528
4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-ethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68692151
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-[(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-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-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid (CID 68695308) is 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(CC(=O)O)c2cccc(/C=C/c3ccc(OCCCCOc4ccccc4Cl)cc3)c12.
What is the InChIKey of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The InChIKey is PWGLSONOKLJXDJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H28ClNO6/c31-25-7-1-2-9-27(25)38-17-4-3-16-37-24-14-11-21(12-15-24)10-13-22-6-5-8-26-30(22)23(18-28(33)34)19-32(26)20-29(35)36/h1-2,5-15,19H,3-4,16-18,20H2,(H,33,34)(H,35,36)/b13-10+.
What are the key properties of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid has a molecular weight of 534.01 g/mol, XLogP of 6.41, 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-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 68695308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).