acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C22H20ClN3O4 — CID 91079824

IUPACacetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC(=O)O.CC(=O)c1cc(Cl)cc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1
InChIInChI=1S/C20H16ClN3O2.C2H4O2/c1-11(25)13-6-14(8-15(21)7-13)18-9-12(2-4-22-18)19-10-16-17(24-19)3-5-23-20(16)26;1-2(3)4/h2,4,6-10,24H,3,5H2,1H3,(H,23,26);1H3,(H,3,4)
InChIKeyWQWRKHAOXHXFJW-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.98
Rot. Bonds3

About acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 91079824) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Nameacetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID91079824
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Nameacetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCC(=O)O.CC(=O)c1cc(Cl)cc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1
InChIInChI=1S/C20H16ClN3O2.C2H4O2/c1-11(25)13-6-14(8-15(21)7-13)18-9-12(2-4-22-18)19-10-16-17(24-19)3-5-23-20(16)26;1-2(3)4/h2,4,6-10,24H,3,5H2,1H3,(H,23,26);1H3,(H,3,4)
InChIKeyWQWRKHAOXHXFJW-UHFFFAOYSA-N
XLogP3.98
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]benzoic acid
CID 16720315
2-(2-pyridin-4-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 16719968
2-[2-[3-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 158207286
2-[2-(3,5-difluoro-4-hydroxyphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 161492989
2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one
CID 91031351
2-[2-(3,4-dichlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetaldehyde
CID 160564268
2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 87959696
2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72652926
2-[2-(3,4-difluoro-5-phosphanylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 142917082
2-[2-[(Z)-C-phenylcarbonohydrazonoyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 90691473
2-[2-[3-ethyl-5-(1H-indol-6-yl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 175617473
2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;dihydrochloride
CID 169445506

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 91079824) is acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CC(=O)O.CC(=O)c1cc(Cl)cc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.
What is the InChIKey of acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is WQWRKHAOXHXFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2.C2H4O2/c1-11(25)13-6-14(8-15(21)7-13)18-9-12(2-4-22-18)19-10-16-17(24-19)3-5-23-20(16)26;1-2(3)4/h2,4,6-10,24H,3,5H2,1H3,(H,23,26);1H3,(H,3,4).
What are the key properties of acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 425.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-(3-acetyl-5-chlorophenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 91079824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).