4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid

C24H18N2O5S — CID 58437388

IUPAC4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(COc2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H18N2O5S/c1-32(29,30)21-9-2-16(3-10-21)15-31-20-8-11-23-22(12-20)18(13-25)14-26(23)19-6-4-17(5-7-19)24(27)28/h2-12,14H,15H2,1H3,(H,27,28)
InChIKeyFZOFBBDZAXLMGZ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.18
Rot. Bonds6

About 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid

4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid (PubChem CID 58437388) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
PubChem CID58437388
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(COc2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H18N2O5S/c1-32(29,30)21-9-2-16(3-10-21)15-31-20-8-11-23-22(12-20)18(13-25)14-26(23)19-6-4-17(5-7-19)24(27)28/h2-12,14H,15H2,1H3,(H,27,28)
InChIKeyFZOFBBDZAXLMGZ-UHFFFAOYSA-N
XLogP4.18
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-cyano-5-(difluoromethoxy)indol-1-yl]benzoic acid
CID 58437516
ethyl 4-[3-cyano-5-(methylsulfonylmethyl)indol-1-yl]benzoate
CID 58437251
ethyl 4-(3-cyano-5-methoxyindol-1-yl)benzoate
CID 145493874
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
4-[5-(2-methoxyethoxy)-3-methylindol-1-yl]benzoic acid
CID 163625223
2-[5-chloro-1-[4-[(4-cyanophenyl)methoxy]phenyl]indol-3-yl]-2-oxoacetic acid
CID 10432873
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
4-(3-cyano-6-fluoro-5-hydroxyindol-1-yl)benzoic acid
CID 58437488
4-[3-amino-5-(2-ethoxyethoxy)indol-1-yl]benzoic acid
CID 67518606
2-[1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methylindol-3-yl]-2-oxoacetic acid
CID 10003434
ethyl 4-(3-cyano-6-phenylmethoxyindol-1-yl)-2-(methoxymethoxy)benzoate
CID 58437286
ethyl 4-[3-cyano-5-methoxy-6-(trifluoromethylsulfonyloxy)indol-1-yl]benzoate
CID 86639602

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid (CID 58437388) is 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid is CS(=O)(=O)c1ccc(COc2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid?
The InChIKey is FZOFBBDZAXLMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-32(29,30)21-9-2-16(3-10-21)15-31-20-8-11-23-22(12-20)18(13-25)14-26(23)19-6-4-17(5-7-19)24(27)28/h2-12,14H,15H2,1H3,(H,27,28).
What are the key properties of 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid?
4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid has a molecular weight of 446.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-[(4-methylsulfonylphenyl)methoxy]indol-1-yl]benzoic acid is sourced from PubChem (CID 58437388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).