3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid

C21H18N2O4S2 — CID 71212948

IUPAC3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C21H18N2O4S2/c1-27-16-5-6-18-17(11-16)15(4-8-20(24)25)13-23(18)29(26)21-9-7-19(28-21)14-3-2-10-22-12-14/h2-3,5-7,9-13H,4,8H2,1H3,(H,24,25)
InChIKeyHGARESDHEIZHHQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.36
Rot. Bonds7

About 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid

3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid (PubChem CID 71212948) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid
PubChem CID71212948
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C21H18N2O4S2/c1-27-16-5-6-18-17(11-16)15(4-8-20(24)25)13-23(18)29(26)21-9-7-19(28-21)14-3-2-10-22-12-14/h2-3,5-7,9-13H,4,8H2,1H3,(H,24,25)
InChIKeyHGARESDHEIZHHQ-UHFFFAOYSA-N
XLogP4.36
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837731
2-[1-(benzenesulfinyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine
CID 134382314
3-[5-ethoxy-1-(5-pyrimidin-5-ylthiophen-2-yl)sulfonylindol-3-yl]propanoic acid
CID 58838128
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
CID 58843122
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
3-[1-[[5-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfonyl]-5-methoxyindol-3-yl]propanoic acid
CID 58056561
3-[1-(4-acetylphenyl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838256
2-(5-methoxy-1-methylindol-3-yl)-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 171716242
3-[1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58838140
3-[1-(4-acetylphenyl)sulfinyl-5,6-dimethoxyindol-3-yl]propanoic acid
CID 143425084
2-(3-methoxy-5-pyridin-3-yl-4-pyridinyl)acetic acid
CID 131870032
3-methoxy-5-(5-pyridin-3-ylthiophen-2-yl)pyridine
CID 177401684

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid (CID 71212948) is 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)c1ccc(-c2cccnc2)s1.
What is the InChIKey of 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid?
The InChIKey is HGARESDHEIZHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-27-16-5-6-18-17(11-16)15(4-8-20(24)25)13-23(18)29(26)21-9-7-19(28-21)14-3-2-10-22-12-14/h2-3,5-7,9-13H,4,8H2,1H3,(H,24,25).
What are the key properties of 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid?
3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid has a molecular weight of 426.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-(5-pyridin-3-ylthiophen-2-yl)sulfinylindol-3-yl]propanoic acid is sourced from PubChem (CID 71212948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).