5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

C16H14N2O4 — CID 68792464

IUPAC5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc2c(c1)NC(=O)C2=Cc1cc(C)c(C(=O)O)[nH]1
InChIInChI=1S/C16H14N2O4/c1-8-5-9(17-14(8)16(20)21)6-12-11-4-3-10(22-2)7-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyQXKVCNPAEVUTJB-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.52
Rot. Bonds3

About 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 68792464) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID68792464
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCOc1ccc2c(c1)NC(=O)C2=Cc1cc(C)c(C(=O)O)[nH]1
InChIInChI=1S/C16H14N2O4/c1-8-5-9(17-14(8)16(20)21)6-12-11-4-3-10(22-2)7-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyQXKVCNPAEVUTJB-UHFFFAOYSA-N
XLogP2.52
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.52
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 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 68792464) is 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is COc1ccc2c(c1)NC(=O)C2=Cc1cc(C)c(C(=O)O)[nH]1.
What is the InChIKey of 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is QXKVCNPAEVUTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-8-5-9(17-14(8)16(20)21)6-12-11-4-3-10(22-2)7-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 68792464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).