3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

C21H18N2O5S — CID 68934622

IUPAC3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3[nH]c(=O)c4[nH]cc(CCC(=O)O)c4c3c2)cc1
InChIInChI=1S/C21H18N2O5S/c1-29(27,28)15-6-2-12(3-7-15)13-4-8-17-16(10-13)19-14(5-9-18(24)25)11-22-20(19)21(26)23-17/h2-4,6-8,10-11,22H,5,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyGHAFOTQJOCTJQG-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.10
Rot. Bonds5

About 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (PubChem CID 68934622) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
PubChem CID68934622
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3[nH]c(=O)c4[nH]cc(CCC(=O)O)c4c3c2)cc1
InChIInChI=1S/C21H18N2O5S/c1-29(27,28)15-6-2-12(3-7-15)13-4-8-17-16(10-13)19-14(5-9-18(24)25)11-22-20(19)21(26)23-17/h2-4,6-8,10-11,22H,5,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyGHAFOTQJOCTJQG-UHFFFAOYSA-N
XLogP3.10
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (CID 68934622) is 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is CS(=O)(=O)c1ccc(-c2ccc3[nH]c(=O)c4[nH]cc(CCC(=O)O)c4c3c2)cc1.
What is the InChIKey of 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The InChIKey is GHAFOTQJOCTJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-29(27,28)15-6-2-12(3-7-15)13-4-8-17-16(10-13)19-14(5-9-18(24)25)11-22-20(19)21(26)23-17/h2-4,6-8,10-11,22H,5,9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 68934622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).