4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

C24H17FN2O4S — CID 157357375

IUPAC4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C24H17FN2O4S/c1-32(30,31)23-22(14-2-4-15(5-3-14)24(28)29)20-10-16-12-26-13-17(16)11-21(20)27(23)19-8-6-18(25)7-9-19/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyNTYOGJFMEMSTJU-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.47
Rot. Bonds4

About 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid

4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (PubChem CID 157357375) has the molecular formula C24H17FN2O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
PubChem CID157357375
Molecular FormulaC24H17FN2O4S
Molecular Weight448.48 g/mol
Exact Mass448.09
IUPAC Name4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
SMILESCS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3
InChIInChI=1S/C24H17FN2O4S/c1-32(30,31)23-22(14-2-4-15(5-3-14)24(28)29)20-10-16-12-26-13-17(16)11-21(20)27(23)19-8-6-18(25)7-9-19/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyNTYOGJFMEMSTJU-UHFFFAOYSA-N
XLogP4.47
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid (CID 157357375) is 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is CS(=O)(=O)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
The InChIKey is NTYOGJFMEMSTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S/c1-32(30,31)23-22(14-2-4-15(5-3-14)24(28)29)20-10-16-12-26-13-17(16)11-21(20)27(23)19-8-6-18(25)7-9-19/h2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid?
4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid has a molecular weight of 448.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-methylsulfonyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid is sourced from PubChem (CID 157357375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).