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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Related Compounds

6-[2-(3-ethylpyrrolidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-methylpyridazin-3-one
CID 69273449
1-[1-(cyclobutylmethyl)-2,3-dihydroindol-2-yl]ethanone
CID 115106312
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
6-[(2S)-2-(3,5-dimethylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]-2-methylpyridazin-3-one
CID 69273338
methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
(3-methylpiperidin-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroindol-2-yl]methanone
CID 69272501
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
[(3S)-3-methylpiperidin-1-yl]-[(2S)-1-(1-methyl-6-sulfanylidenepyridazin-3-yl)-2,3-dihydroindol-2-yl]methanone
CID 87761635
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 53023459
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777
methyl 4-[(3-methylindazol-2-yl)methyl]cyclohexane-1-carboxylate
CID 172581582

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).