dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate

C20H17N3O5 — CID 58208580

IUPACdimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate
SMILES[C-]#[N+]c1ccc2c(c1)C(c1cccnc1C)(C(C(=O)OC)C(=O)OC)C(=O)N2
InChIInChI=1S/C20H17N3O5/c1-11-13(6-5-9-22-11)20(16(17(24)27-3)18(25)28-4)14-10-12(21-2)7-8-15(14)23-19(20)26/h5-10,16H,1,3-4H3,(H,23,26)
InChIKeyWKXPXPFZUQFWGJ-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.14
Rot. Bonds4

About dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate

dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate (PubChem CID 58208580) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate
PubChem CID58208580
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Namedimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate
SMILES[C-]#[N+]c1ccc2c(c1)C(c1cccnc1C)(C(C(=O)OC)C(=O)OC)C(=O)N2
InChIInChI=1S/C20H17N3O5/c1-11-13(6-5-9-22-11)20(16(17(24)27-3)18(25)28-4)14-10-12(21-2)7-8-15(14)23-19(20)26/h5-10,16H,1,3-4H3,(H,23,26)
InChIKeyWKXPXPFZUQFWGJ-UHFFFAOYSA-N
XLogP2.14
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 45264756
CID 45264756
CID 137633592
CID 137633592
CID 44308501
CID 44308501
CID 44308521
CID 44308521
CID 44308736
CID 44308736
CID 10475244
CID 10475244
CID 12473091
CID 12473091
CID 57341929
CID 57341929
CID 129783279
CID 129783279
CID 132536565
CID 132536565
CID 132557354
CID 132557354
CID 138983755
CID 138983755

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate (CID 58208580) is dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate is [C-]#[N+]c1ccc2c(c1)C(c1cccnc1C)(C(C(=O)OC)C(=O)OC)C(=O)N2.
What is the InChIKey of dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate?
The InChIKey is WKXPXPFZUQFWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-11-13(6-5-9-22-11)20(16(17(24)27-3)18(25)28-4)14-10-12(21-2)7-8-15(14)23-19(20)26/h5-10,16H,1,3-4H3,(H,23,26).
What are the key properties of dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate?
dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate has a molecular weight of 379.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-isocyano-3-(2-methyl-3-pyridinyl)-2-oxo-1H-indol-3-yl]propanedioate is sourced from PubChem (CID 58208580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).