2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid

C21H21FN2O4S — CID 118715190

IUPAC2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2cccc3c2CCN(S(C)(=O)=O)C3)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H21FN2O4S/c1-13-21(18-10-15(22)6-7-19(18)24(13)12-20(25)26)17-5-3-4-14-11-23(29(2,27)28)9-8-16(14)17/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyGVSNFGIGFKPAEE-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.16
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid (PubChem CID 118715190) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid
PubChem CID118715190
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid
SMILESCc1c(-c2cccc3c2CCN(S(C)(=O)=O)C3)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H21FN2O4S/c1-13-21(18-10-15(22)6-7-19(18)24(13)12-20(25)26)17-5-3-4-14-11-23(29(2,27)28)9-8-16(14)17/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,26)
InChIKeyGVSNFGIGFKPAEE-UHFFFAOYSA-N
XLogP3.16
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid with MolForge

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Related Compounds

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2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
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2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
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2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
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2-[3-[1-[(2,4-difluorophenyl)methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130422563
2-[5-fluoro-2-methyl-3-(pyridin-3-ylsulfamoyl)indol-1-yl]acetic acid
CID 11314477
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CID 130433735
2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
CID 130433688
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[5-fluoro-3-[2-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,3-benzothiadiazin-4-yl]-2-methylindol-1-yl]acetic acid
CID 11641759
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid (CID 118715190) is 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid is Cc1c(-c2cccc3c2CCN(S(C)(=O)=O)C3)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid?
The InChIKey is GVSNFGIGFKPAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-13-21(18-10-15(22)6-7-19(18)24(13)12-20(25)26)17-5-3-4-14-11-23(29(2,27)28)9-8-16(14)17/h3-7,10H,8-9,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 118715190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).