dimethyl 2-(1H-indol-2-ylmethyl)propanedioate

C14H15NO4 — CID 132519173

IUPACdimethyl 2-(1H-indol-2-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1cc2ccccc2[nH]1)C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)11(14(17)19-2)8-10-7-9-5-3-4-6-12(9)15-10/h3-7,11,15H,8H2,1-2H3
InChIKeyFBMULLSPQPPOCH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.67
Rot. Bonds4

About dimethyl 2-(1H-indol-2-ylmethyl)propanedioate

dimethyl 2-(1H-indol-2-ylmethyl)propanedioate (PubChem CID 132519173) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is dimethyl 2-(1H-indol-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1H-indol-2-ylmethyl)propanedioate
PubChem CID132519173
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namedimethyl 2-(1H-indol-2-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1cc2ccccc2[nH]1)C(=O)OC
InChIInChI=1S/C14H15NO4/c1-18-13(16)11(14(17)19-2)8-10-7-9-5-3-4-6-12(9)15-10/h3-7,11,15H,8H2,1-2H3
InChIKeyFBMULLSPQPPOCH-UHFFFAOYSA-N
XLogP1.67
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.67
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 (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
CID 124625235
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
2-azaniumyl-3-(1H-indol-2-yl)propanoate
CID 23278059
methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate
CID 135020887
methyl 2-(1H-indol-2-ylmethyl)prop-2-enoate
CID 68733352
1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
CID 176556183
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-2-yl)propanoic acid
CID 14678463
1-(1H-indol-2-yl)butan-2-amine
CID 54026892
4-(1H-indol-2-yl)butan-2-one
CID 10954278
N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1H-indol-2-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2-(1H-indol-2-ylmethyl)propanedioate (CID 132519173) is dimethyl 2-(1H-indol-2-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(1H-indol-2-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-(1H-indol-2-ylmethyl)propanedioate is COC(=O)C(Cc1cc2ccccc2[nH]1)C(=O)OC.
What is the InChIKey of dimethyl 2-(1H-indol-2-ylmethyl)propanedioate?
The InChIKey is FBMULLSPQPPOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-13(16)11(14(17)19-2)8-10-7-9-5-3-4-6-12(9)15-10/h3-7,11,15H,8H2,1-2H3.
What are the key properties of dimethyl 2-(1H-indol-2-ylmethyl)propanedioate?
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate has a molecular weight of 261.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1H-indol-2-ylmethyl)propanedioate is sourced from PubChem (CID 132519173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).