4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid

C16H15N3O3 — CID 57143605

IUPAC4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C=C2C(=O)Nc3ccncc32)[nH]c(C(=O)O)c1C
InChIInChI=1S/C16H15N3O3/c1-3-9-8(2)14(16(21)22)18-13(9)6-10-11-7-17-5-4-12(11)19-15(10)20/h4-7,18H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKSUSBXLXIFCCQR-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.47
Rot. Bonds3

About 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid

4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 57143605) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
PubChem CID57143605
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C=C2C(=O)Nc3ccncc32)[nH]c(C(=O)O)c1C
InChIInChI=1S/C16H15N3O3/c1-3-9-8(2)14(16(21)22)18-13(9)6-10-11-7-17-5-4-12(11)19-15(10)20/h4-7,18H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKSUSBXLXIFCCQR-UHFFFAOYSA-N
XLogP2.47
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.47
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 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid (CID 57143605) is 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is CCc1c(C=C2C(=O)Nc3ccncc32)[nH]c(C(=O)O)c1C.
What is the InChIKey of 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is KSUSBXLXIFCCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-3-9-8(2)14(16(21)22)18-13(9)6-10-11-7-17-5-4-12(11)19-15(10)20/h4-7,18H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid?
4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-[(2-oxo-1H-pyrrolo[3,2-c]pyridin-3-ylidene)methyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 57143605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).