2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid

C32H33N5O3 — CID 68691923

IUPAC2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCc2nn[nH]n2)c2cccc(C=Cc3ccc(OCCCCc4ccccc4)cc3)c12
InChIInChI=1S/C32H33N5O3/c38-31(39)22-27-23-37(20-7-13-30-33-35-36-34-30)29-12-6-11-26(32(27)29)17-14-25-15-18-28(19-16-25)40-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11-12,14-19,23H,4-5,7,10,13,20-22H2,(H,38,39)(H,33,34,35,36)
InChIKeyOOAOOLJXYFEJCL-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.99
Rot. Bonds14

About 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid

2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid (PubChem CID 68691923) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid
PubChem CID68691923
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCc2nn[nH]n2)c2cccc(C=Cc3ccc(OCCCCc4ccccc4)cc3)c12
InChIInChI=1S/C32H33N5O3/c38-31(39)22-27-23-37(20-7-13-30-33-35-36-34-30)29-12-6-11-26(32(27)29)17-14-25-15-18-28(19-16-25)40-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11-12,14-19,23H,4-5,7,10,13,20-22H2,(H,38,39)(H,33,34,35,36)
InChIKeyOOAOOLJXYFEJCL-UHFFFAOYSA-N
XLogP5.99
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.99
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'}

Analyze 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid with MolForge

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Related Compounds

4-[3-[(E)-2-carboxyethenyl]-4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
CID 173480006
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-(2,6-dichlorophenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 69377680
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-(3,5-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68694196
N-[1-(4-oxobutyl)-3-(2H-tetrazol-5-ylmethyl)indol-4-yl]-4-(4-phenylbutoxy)benzamide
CID 143283184
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-[(E)-2-[4-[4-(2-methyl-6-prop-2-enylphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
CID 68693014
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2-propylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68691313
2-[1-(carboxymethyl)-4-[(E)-2-[4-[4-(2,6-dimethylphenoxy)butoxy]phenyl]ethenyl]indol-3-yl]acetic acid
CID 68692864

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid (CID 68691923) is 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(CCCc2nn[nH]n2)c2cccc(C=Cc3ccc(OCCCCc4ccccc4)cc3)c12.
What is the InChIKey of 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid?
The InChIKey is OOAOOLJXYFEJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c38-31(39)22-27-23-37(20-7-13-30-33-35-36-34-30)29-12-6-11-26(32(27)29)17-14-25-15-18-28(19-16-25)40-21-5-4-10-24-8-2-1-3-9-24/h1-3,6,8-9,11-12,14-19,23H,4-5,7,10,13,20-22H2,(H,38,39)(H,33,34,35,36).
What are the key properties of 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid?
2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid has a molecular weight of 535.65 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-1-[3-(2H-tetrazol-5-yl)propyl]indol-3-yl]acetic acid is sourced from PubChem (CID 68691923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).