3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid

C18H17NO4S — CID 68677465

IUPAC3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
SMILESCc1ccc2c(c1)cc(CCC(=O)O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-13-7-9-17-14(11-13)12-15(8-10-18(20)21)19(17)24(22,23)16-5-3-2-4-6-16/h2-7,9,11-12H,8,10H2,1H3,(H,20,21)
InChIKeyFBOQDIXWHWHXTJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.20
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid

3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid (PubChem CID 68677465) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
PubChem CID68677465
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
SMILESCc1ccc2c(c1)cc(CCC(=O)O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-13-7-9-17-14(11-13)12-15(8-10-18(20)21)19(17)24(22,23)16-5-3-2-4-6-16/h2-7,9,11-12H,8,10H2,1H3,(H,20,21)
InChIKeyFBOQDIXWHWHXTJ-UHFFFAOYSA-N
XLogP3.20
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
CID 68675467
3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678775
3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678689
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
3-(1-ethyl-5-methylindol-2-yl)propanoic acid
CID 117121517
1-(benzenesulfonyl)-5-ethylsulfonyl-2-propylindole
CID 139760341
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone
CID 13163020
methyl 3-[1-(benzenesulfonyl)-5-[4-(trifluoromethyl)phenyl]indol-2-yl]propanoate
CID 68677015
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
1-(benzenesulfonyl)-2-ethyl-5-methylsulfonylindole
CID 139760319
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylindol-2-yl]butanoic acid
CID 44600159

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid (CID 68677465) is 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid is Cc1ccc2c(c1)cc(CCC(=O)O)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid?
The InChIKey is FBOQDIXWHWHXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13-7-9-17-14(11-13)12-15(8-10-18(20)21)19(17)24(22,23)16-5-3-2-4-6-16/h2-7,9,11-12H,8,10H2,1H3,(H,20,21).
What are the key properties of 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid is sourced from PubChem (CID 68677465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).