1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid

C12H15NO2 — CID 117200842

IUPAC1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCN1c2ccc(C)cc2CC1C(=O)O
InChIInChI=1S/C12H15NO2/c1-3-13-10-5-4-8(2)6-9(10)7-11(13)12(14)15/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyBWDHTZSNXACPFW-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.83
Rot. Bonds2

About 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid

1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 117200842) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID117200842
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCN1c2ccc(C)cc2CC1C(=O)O
InChIInChI=1S/C12H15NO2/c1-3-13-10-5-4-8(2)6-9(10)7-11(13)12(14)15/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyBWDHTZSNXACPFW-UHFFFAOYSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid (CID 117200842) is 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid is CCN1c2ccc(C)cc2CC1C(=O)O.
What is the InChIKey of 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is BWDHTZSNXACPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-13-10-5-4-8(2)6-9(10)7-11(13)12(14)15/h4-6,11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid?
1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 117200842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).