dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate

C19H17N3O6 — CID 132564907

IUPACdimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate
SMILESCOC(=O)c1cccc2c1cc(C(C(=O)OC)C(=O)OC)n2-c1ncccn1
InChIInChI=1S/C19H17N3O6/c1-26-16(23)11-6-4-7-13-12(11)10-14(15(17(24)27-2)18(25)28-3)22(13)19-20-8-5-9-21-19/h4-10,15H,1-3H3
InChIKeyGAFWLCSBVPYATE-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.64
Rot. Bonds5

About dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate

dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate (PubChem CID 132564907) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate
PubChem CID132564907
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Namedimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate
SMILESCOC(=O)c1cccc2c1cc(C(C(=O)OC)C(=O)OC)n2-c1ncccn1
InChIInChI=1S/C19H17N3O6/c1-26-16(23)11-6-4-7-13-12(11)10-14(15(17(24)27-2)18(25)28-3)22(13)19-20-8-5-9-21-19/h4-10,15H,1-3H3
InChIKeyGAFWLCSBVPYATE-UHFFFAOYSA-N
XLogP1.64
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate
CID 132564908
methyl benzo[f]quinoline-7-carboxylate
CID 141374435
methyl 2-(1-aminoethyl)pyridine-3-carboxylate
CID 105438637
dimethyl 2-(3,6-dichlorocarbazol-9-yl)benzene-1,3-dicarboxylate
CID 175211913
N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide
CID 122377454
methyl 2-methylpyridine-3-carboxylate
CID 7015327
tert-butyl formate;methyl 2-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)pyridine-3-carboxylate
CID 175262931
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409
methyl acridine-1-carboxylate
CID 54560619
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964
methyl 4-[(3-bromo-1-pyrimidin-2-ylindol-2-yl)methyl]benzoate
CID 122403524
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate (CID 132564907) is dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate is COC(=O)c1cccc2c1cc(C(C(=O)OC)C(=O)OC)n2-c1ncccn1.
What is the InChIKey of dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate?
The InChIKey is GAFWLCSBVPYATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-26-16(23)11-6-4-7-13-12(11)10-14(15(17(24)27-2)18(25)28-3)22(13)19-20-8-5-9-21-19/h4-10,15H,1-3H3.
What are the key properties of dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate?
dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate has a molecular weight of 383.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate is sourced from PubChem (CID 132564907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).