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

C14H15NO4 — CID 10967266

IUPACdimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C14H15NO4/c1-8-11(9-6-4-5-7-10(9)15-8)12(13(16)18-2)14(17)19-3/h4-7,12,15H,1-3H3
InChIKeyDTOUNVBLHJIQJV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.91
Rot. Bonds3

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

dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate (PubChem CID 10967266) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
PubChem CID10967266
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namedimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C14H15NO4/c1-8-11(9-6-4-5-7-10(9)15-8)12(13(16)18-2)14(17)19-3/h4-7,12,15H,1-3H3
InChIKeyDTOUNVBLHJIQJV-UHFFFAOYSA-N
XLogP1.91
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
2-methoxy-2-(2-methyl-1H-indol-3-yl)acetic acid
CID 70231951
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
diethyl 2-(2-nitro-1H-indol-3-yl)propanedioate
CID 10969240
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
1-amino-1-(2-methyl-1H-indol-3-yl)propan-2-ol
CID 116859564
ethyl 2-(2-methyl-1H-indol-3-yl)-3-nitropentanoate
CID 11500460
N',N'-dimethyl-2-(2-methyl-1H-indol-3-yl)propanehydrazide
CID 116848101
dimethyl 2-anthracen-9-ylpropanedioate
CID 102159611

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate (CID 10967266) is dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate is COC(=O)C(C(=O)OC)c1c(C)[nH]c2ccccc12.
What is the InChIKey of dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate?
The InChIKey is DTOUNVBLHJIQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-8-11(9-6-4-5-7-10(9)15-8)12(13(16)18-2)14(17)19-3/h4-7,12,15H,1-3H3.
What are the key properties of dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate?
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate has a molecular weight of 261.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate is sourced from PubChem (CID 10967266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).