3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

C17H17N3O3 — CID 59973321

IUPAC3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1CCC(=O)O
InChIInChI=1S/C17H17N3O3/c1-9-11(5-6-15(21)22)10(2)19-14(9)8-13-12-4-3-7-18-16(12)20-17(13)23/h3-4,7-8,19H,5-6H2,1-2H3,(H,21,22)(H,18,20,23)/b13-8-
InChIKeyHUXAKLZGDKLPFO-JYRVWZFOSA-N
MW311.34 g/mol
LogP2.54
Rot. Bonds4

About 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 59973321) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID59973321
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1CCC(=O)O
InChIInChI=1S/C17H17N3O3/c1-9-11(5-6-15(21)22)10(2)19-14(9)8-13-12-4-3-7-18-16(12)20-17(13)23/h3-4,7-8,19H,5-6H2,1-2H3,(H,21,22)(H,18,20,23)/b13-8-
InChIKeyHUXAKLZGDKLPFO-JYRVWZFOSA-N
XLogP2.54
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 59973321) is 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ncccc32)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is HUXAKLZGDKLPFO-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-9-11(5-6-15(21)22)10(2)19-14(9)8-13-12-4-3-7-18-16(12)20-17(13)23/h3-4,7-8,19H,5-6H2,1-2H3,(H,21,22)(H,18,20,23)/b13-8-.
What are the key properties of 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 59973321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).