ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate

C17H19N3O5 — CID 19848640

IUPACethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3CO)cc21
InChIInChI=1S/C17H19N3O5/c1-3-25-16(24)17(2)11-6-9(4-5-12(11)18-15(17)23)14-10(8-21)7-13(22)19-20-14/h4-6,10,21H,3,7-8H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyIRMQDTHJWQEKGI-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.29
Rot. Bonds4

About ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate

ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate (PubChem CID 19848640) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate
PubChem CID19848640
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Nameethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3CO)cc21
InChIInChI=1S/C17H19N3O5/c1-3-25-16(24)17(2)11-6-9(4-5-12(11)18-15(17)23)14-10(8-21)7-13(22)19-20-14/h4-6,10,21H,3,7-8H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyIRMQDTHJWQEKGI-UHFFFAOYSA-N
XLogP0.29
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate (CID 19848640) is ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate is CCOC(=O)C1(C)C(=O)Nc2ccc(C3=NNC(=O)CC3CO)cc21.
What is the InChIKey of ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate?
The InChIKey is IRMQDTHJWQEKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-25-16(24)17(2)11-6-9(4-5-12(11)18-15(17)23)14-10(8-21)7-13(22)19-20-14/h4-6,10,21H,3,7-8H2,1-2H3,(H,18,23)(H,19,22).
What are the key properties of ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate?
ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(hydroxymethyl)-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]-3-methyl-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 19848640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).