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

C33H35NO6 — CID 68691313

IUPAC2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
SMILESCCCc1ccccc1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CC(=O)O)cc1
InChIInChI=1S/C33H35NO6/c1-2-8-25-9-3-4-12-30(25)40-20-6-5-19-39-28-17-14-24(15-18-28)13-16-26-10-7-11-29-33(26)27(21-31(35)36)22-34(29)23-32(37)38/h3-4,7,9-18,22H,2,5-6,8,19-21,23H2,1H3,(H,35,36)(H,37,38)/b16-13+
InChIKeyYGUHOPCRIKHCAO-DTQAZKPQSA-N
MW541.64 g/mol
LogP6.71
Rot. Bonds15

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

2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid (PubChem CID 68691313) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
PubChem CID68691313
Molecular FormulaC33H35NO6
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC Name2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
SMILESCCCc1ccccc1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CC(=O)O)cc1
InChIInChI=1S/C33H35NO6/c1-2-8-25-9-3-4-12-30(25)40-20-6-5-19-39-28-17-14-24(15-18-28)13-16-26-10-7-11-29-33(26)27(21-31(35)36)22-34(29)23-32(37)38/h3-4,7,9-18,22H,2,5-6,8,19-21,23H2,1H3,(H,35,36)(H,37,38)/b16-13+
InChIKeyYGUHOPCRIKHCAO-DTQAZKPQSA-N
XLogP6.71
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.71
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-propylphenoxy)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

2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-chlorophenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68695308
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
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-(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-[(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
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-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68693014

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid (CID 68691313) is 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid is CCCc1ccccc1OCCCCOc1ccc(/C=C/c2cccc3c2c(CC(=O)O)cn3CC(=O)O)cc1.
What is the InChIKey of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
The InChIKey is YGUHOPCRIKHCAO-DTQAZKPQSA-N. The full InChI is InChI=1S/C33H35NO6/c1-2-8-25-9-3-4-12-30(25)40-20-6-5-19-39-28-17-14-24(15-18-28)13-16-26-10-7-11-29-33(26)27(21-31(35)36)22-34(29)23-32(37)38/h3-4,7,9-18,22H,2,5-6,8,19-21,23H2,1H3,(H,35,36)(H,37,38)/b16-13+.
What are the key properties of 2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid?
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid has a molecular weight of 541.64 g/mol, XLogP of 6.71, 15 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-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid is sourced from PubChem (CID 68691313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).