methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate

C19H21N3O3 — CID 140528538

IUPACmethyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1c1ccc(=O)n(CC2CCC2)n1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)16-11-14-7-2-3-8-15(14)22(16)17-9-10-18(23)21(20-17)12-13-5-4-6-13/h2-3,7-10,13,16H,4-6,11-12H2,1H3/t16-/m0/s1
InChIKeyRDBBWRURFWMLAF-INIZCTEOSA-N
MW339.39 g/mol
LogP2.28
Rot. Bonds4

About methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate (PubChem CID 140528538) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate
PubChem CID140528538
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Namemethyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1c1ccc(=O)n(CC2CCC2)n1
InChIInChI=1S/C19H21N3O3/c1-25-19(24)16-11-14-7-2-3-8-15(14)22(16)17-9-10-18(23)21(20-17)12-13-5-4-6-13/h2-3,7-10,13,16H,4-6,11-12H2,1H3/t16-/m0/s1
InChIKeyRDBBWRURFWMLAF-INIZCTEOSA-N
XLogP2.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate (CID 140528538) is methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate is COC(=O)[C@@H]1Cc2ccccc2N1c1ccc(=O)n(CC2CCC2)n1.
What is the InChIKey of methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is RDBBWRURFWMLAF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-25-19(24)16-11-14-7-2-3-8-15(14)22(16)17-9-10-18(23)21(20-17)12-13-5-4-6-13/h2-3,7-10,13,16H,4-6,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate?
methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(cyclobutylmethyl)-6-oxopyridazin-3-yl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 140528538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).