1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol

C20H22FNO4S — CID 139789136

IUPAC1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol
SMILESCCCc1cc2c(O)c(S(C)(=O)=O)ccc2n1Cc1ccc(F)cc1CO
InChIInChI=1S/C20H22FNO4S/c1-3-4-16-10-17-18(7-8-19(20(17)24)27(2,25)26)22(16)11-13-5-6-15(21)9-14(13)12-23/h5-10,23-24H,3-4,11-12H2,1-2H3
InChIKeyBCJDVMTZXNJPJE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.38
Rot. Bonds6

About 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol

1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol (PubChem CID 139789136) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol.

Molecular Properties

Compound Name1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol
PubChem CID139789136
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol
SMILESCCCc1cc2c(O)c(S(C)(=O)=O)ccc2n1Cc1ccc(F)cc1CO
InChIInChI=1S/C20H22FNO4S/c1-3-4-16-10-17-18(7-8-19(20(17)24)27(2,25)26)22(16)11-13-5-6-15(21)9-14(13)12-23/h5-10,23-24H,3-4,11-12H2,1-2H3
InChIKeyBCJDVMTZXNJPJE-UHFFFAOYSA-N
XLogP3.38
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-(4-Fluorobenzyl)-5-methanesulfonylindol-2-yl)-methanol
CID 22504394
1-[(4-Fluorophenyl)methyl]-5-methylsulfonyl-2-propylindol-4-ol
CID 139789098
[5-Fluoro-2-[[4-(methoxymethoxy)-5-methylsulfonyl-2-propylindol-1-yl]methyl]phenyl]methanol
CID 139789144
1-[(4-Fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole
CID 139789158
[5-Fluoro-2-[(5-methylsulfonyl-2-propylindol-1-yl)methyl]phenyl]methanol
CID 139789173
1-[5-Fluoro-2-[4-(methoxymethoxy)-5-methylsulfonyl-2-propylindol-1-yl]phenyl]ethanol
CID 151967820
1-(3,4-Difluorophenyl)-6-fluoro-3-(3-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156878718
1-(3,4-Difluorophenyl)-6-fluoro-3-(4-methylsulfonylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 156879443
1-(3,4-Difluorophenyl)-6-fluoro-3-(3-methylsulfanylphenyl)-2-(oxan-4-yl)indol-4-ol
CID 166780255
1-[4-Fluoro-2-(1-hydroxyethyl)phenyl]-5-methylsulfonyl-2-propylindol-4-ol
CID 177705464
1-(Benzenesulfonyl)-5-phenylsulfanylindol-4-ol
CID 9977140
[2-[(5-Methylsulfonyl-2-propylindol-1-yl)methyl]phenyl]methanol
CID 139789141

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol?
The IUPAC name of 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol (CID 139789136) is 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol.
What is the SMILES notation for 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol?
The canonical SMILES for 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol is CCCc1cc2c(O)c(S(C)(=O)=O)ccc2n1Cc1ccc(F)cc1CO.
What is the InChIKey of 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol?
The InChIKey is BCJDVMTZXNJPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-3-4-16-10-17-18(7-8-19(20(17)24)27(2,25)26)22(16)11-13-5-6-15(21)9-14(13)12-23/h5-10,23-24H,3-4,11-12H2,1-2H3.
What are the key properties of 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol?
1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol has a molecular weight of 391.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-methylsulfonyl-2-propylindol-4-ol is sourced from PubChem (CID 139789136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).