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

C21H15N3O3 — CID 68934639

IUPAC3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESN#Cc1ccc(-c2ccc3[nH]c(=O)c4[nH]cc(CCC(=O)O)c4c3c2)cc1
InChIInChI=1S/C21H15N3O3/c22-10-12-1-3-13(4-2-12)14-5-7-17-16(9-14)19-15(6-8-18(25)26)11-23-20(19)21(27)24-17/h1-5,7,9,11,23H,6,8H2,(H,24,27)(H,25,26)
InChIKeyAWKXUHVSNLYLSK-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.57
Rot. Bonds4

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

3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (PubChem CID 68934639) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
PubChem CID68934639
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESN#Cc1ccc(-c2ccc3[nH]c(=O)c4[nH]cc(CCC(=O)O)c4c3c2)cc1
InChIInChI=1S/C21H15N3O3/c22-10-12-1-3-13(4-2-12)14-5-7-17-16(9-14)19-15(6-8-18(25)26)11-23-20(19)21(27)24-17/h1-5,7,9,11,23H,6,8H2,(H,24,27)(H,25,26)
InChIKeyAWKXUHVSNLYLSK-UHFFFAOYSA-N
XLogP3.57
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (CID 68934639) is 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is N#Cc1ccc(-c2ccc3[nH]c(=O)c4[nH]cc(CCC(=O)O)c4c3c2)cc1.
What is the InChIKey of 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The InChIKey is AWKXUHVSNLYLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c22-10-12-1-3-13(4-2-12)14-5-7-17-16(9-14)19-15(6-8-18(25)26)11-23-20(19)21(27)24-17/h1-5,7,9,11,23H,6,8H2,(H,24,27)(H,25,26).
What are the key properties of 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid has a molecular weight of 357.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-cyanophenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 68934639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).