1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid

C13H17NO4 — CID 150796439

IUPAC1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCCN1c2cc(OC)cc(OC)c2CC1C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-14-10-5-8(17-2)6-12(18-3)9(10)7-11(14)13(15)16/h5-6,11H,4,7H2,1-3H3,(H,15,16)
InChIKeyKEYCREDDRAXSJL-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.54
Rot. Bonds4

About 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid

1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid (PubChem CID 150796439) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID150796439
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCCN1c2cc(OC)cc(OC)c2CC1C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-14-10-5-8(17-2)6-12(18-3)9(10)7-11(14)13(15)16/h5-6,11H,4,7H2,1-3H3,(H,15,16)
InChIKeyKEYCREDDRAXSJL-UHFFFAOYSA-N
XLogP1.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid (CID 150796439) is 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid is CCN1c2cc(OC)cc(OC)c2CC1C(=O)O.
What is the InChIKey of 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is KEYCREDDRAXSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-14-10-5-8(17-2)6-12(18-3)9(10)7-11(14)13(15)16/h5-6,11H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid?
1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 150796439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).