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

C17H15N3O4 — CID 132564908

IUPACdimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc2ccccc2n1-c1ncccn1
InChIInChI=1S/C17H15N3O4/c1-23-15(21)14(16(22)24-2)13-10-11-6-3-4-7-12(11)20(13)17-18-8-5-9-19-17/h3-10,14H,1-2H3
InChIKeyFBTHRWBHMLGQSZ-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.85
Rot. Bonds4

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

dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate (PubChem CID 132564908) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate
PubChem CID132564908
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Namedimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc2ccccc2n1-c1ncccn1
InChIInChI=1S/C17H15N3O4/c1-23-15(21)14(16(22)24-2)13-10-11-6-3-4-7-12(11)20(13)17-18-8-5-9-19-17/h3-10,14H,1-2H3
InChIKeyFBTHRWBHMLGQSZ-UHFFFAOYSA-N
XLogP1.85
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(4-methoxycarbonyl-1-pyrimidin-2-ylindol-2-yl)propanedioate
CID 132564907
tert-butyl (E)-3-(1-pyrimidin-2-ylindol-2-yl)prop-2-enoate
CID 102233930
N-octyl-1-pyrimidin-2-ylindole-2-carboxamide
CID 142734736
1-[5-(1-pyrimidin-2-ylindol-2-yl)thiophen-2-yl]ethanone
CID 102106744
(3-hydroxyphenyl)-(1-pyrimidin-2-ylindol-2-yl)methanone
CID 154713295
(2-bromophenyl)-(1-pyrimidin-2-ylindol-2-yl)methanone
CID 135025830
methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate
CID 162402063
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
4-methyl-N-(1-pyrimidin-2-ylindol-2-yl)benzenesulfonamide
CID 71481878
1-(1-hydroxyindol-2-yl)ethylurea
CID 19846317
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(1-phenylindol-2-yl)acetate
CID 70813717

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate (CID 132564908) is dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate is COC(=O)C(C(=O)OC)c1cc2ccccc2n1-c1ncccn1.
What is the InChIKey of dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate?
The InChIKey is FBTHRWBHMLGQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-15(21)14(16(22)24-2)13-10-11-6-3-4-7-12(11)20(13)17-18-8-5-9-19-17/h3-10,14H,1-2H3.
What are the key properties of dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate?
dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate has a molecular weight of 325.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-pyrimidin-2-ylindol-2-yl)propanedioate is sourced from PubChem (CID 132564908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).