dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate

C15H17NO4 — CID 12548172

IUPACdimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
SMILESCCC(C(=O)OC)(C(=O)OC)c1c[nH]c2ccccc12
InChIInChI=1S/C15H17NO4/c1-4-15(13(17)19-2,14(18)20-3)11-9-16-12-8-6-5-7-10(11)12/h5-9,16H,4H2,1-3H3
InChIKeyUKORUYLSQKZLBI-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.16
Rot. Bonds4

About dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate

dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate (PubChem CID 12548172) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
PubChem CID12548172
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namedimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
SMILESCCC(C(=O)OC)(C(=O)OC)c1c[nH]c2ccccc12
InChIInChI=1S/C15H17NO4/c1-4-15(13(17)19-2,14(18)20-3)11-9-16-12-8-6-5-7-10(11)12/h5-9,16H,4H2,1-3H3
InChIKeyUKORUYLSQKZLBI-UHFFFAOYSA-N
XLogP2.16
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
CID 115233577
(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid
CID 175898177
3-(1,1-difluoropropyl)-1H-indole
CID 116841267
2,2,2-tris(1H-indol-3-yl)ethanol
CID 146232723
methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 14894595
(2R)-2-(1H-indol-3-yl)-2-methoxypropanamide
CID 141348863
N-[2-(1H-indol-3-yl)-2-methylpropyl]propanamide
CID 113084044
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
2-ethyl-2-(1H-indol-3-yl)-3-methylbutanamide
CID 175366507
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate?
The IUPAC name of dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate (CID 12548172) is dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate is CCC(C(=O)OC)(C(=O)OC)c1c[nH]c2ccccc12.
What is the InChIKey of dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate?
The InChIKey is UKORUYLSQKZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-15(13(17)19-2,14(18)20-3)11-9-16-12-8-6-5-7-10(11)12/h5-9,16H,4H2,1-3H3.
What are the key properties of dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate?
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate has a molecular weight of 275.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate is sourced from PubChem (CID 12548172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).