3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid

C19H21NO5S — CID 58843122

IUPAC3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(O)(O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-13-3-7-16(8-4-13)26(23,24)20-12-14(5-10-19(21)22)17-11-15(25-2)6-9-18(17)20/h3-4,6-9,11-12,23-24H,5,10H2,1-2H3,(H,21,22)
InChIKeyNNUJILHAKGAQQU-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.55
Rot. Bonds6

About 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid

3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid (PubChem CID 58843122) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
PubChem CID58843122
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(O)(O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-13-3-7-16(8-4-13)26(23,24)20-12-14(5-10-19(21)22)17-11-15(25-2)6-9-18(17)20/h3-4,6-9,11-12,23-24H,5,10H2,1-2H3,(H,21,22)
InChIKeyNNUJILHAKGAQQU-UHFFFAOYSA-N
XLogP4.55
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 58838255
3-[1-(5-ethyl-1,3-dimethylpyrazol-4-yl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 143425025
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
3-[5-methoxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-3-yl]propanoic acid
CID 58837727

Frequently Asked Questions

What is the IUPAC name of 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid (CID 58843122) is 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(O)(O)c1ccc(C)cc1.
What is the InChIKey of 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid?
The InChIKey is NNUJILHAKGAQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13-3-7-16(8-4-13)26(23,24)20-12-14(5-10-19(21)22)17-11-15(25-2)6-9-18(17)20/h3-4,6-9,11-12,23-24H,5,10H2,1-2H3,(H,21,22).
What are the key properties of 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid?
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 58843122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).