methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate

C14H17NO2 — CID 116996350

IUPACmethyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C14H17NO2/c1-9-10(2)15-13-6-4-11(8-12(9)13)5-7-14(16)17-3/h4,6,8,15H,5,7H2,1-3H3
InChIKeyGZLKNDZCWOROIS-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.89
Rot. Bonds3

About methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate

methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate (PubChem CID 116996350) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
PubChem CID116996350
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namemethyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
SMILESCOC(=O)CCc1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C14H17NO2/c1-9-10(2)15-13-6-4-11(8-12(9)13)5-7-14(16)17-3/h4,6,8,15H,5,7H2,1-3H3
InChIKeyGZLKNDZCWOROIS-UHFFFAOYSA-N
XLogP2.89
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate?
The IUPAC name of methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate (CID 116996350) is methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate?
The canonical SMILES for methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate is COC(=O)CCc1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate?
The InChIKey is GZLKNDZCWOROIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-10(2)15-13-6-4-11(8-12(9)13)5-7-14(16)17-3/h4,6,8,15H,5,7H2,1-3H3.
What are the key properties of methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate?
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate has a molecular weight of 231.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate is sourced from PubChem (CID 116996350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).