4,6-diethoxy-1H-indole-2-carboxylic acid

C13H15NO4 — CID 7141872

IUPAC4,6-diethoxy-1H-indole-2-carboxylic acid
SMILESCCOc1cc(OCC)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C13H15NO4/c1-3-17-8-5-10-9(12(6-8)18-4-2)7-11(14-10)13(15)16/h5-7,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyRNFZHTBZFHZHGC-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.66
Rot. Bonds5

About 4,6-diethoxy-1H-indole-2-carboxylic acid

4,6-diethoxy-1H-indole-2-carboxylic acid (PubChem CID 7141872) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4,6-diethoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-diethoxy-1H-indole-2-carboxylic acid
PubChem CID7141872
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4,6-diethoxy-1H-indole-2-carboxylic acid
SMILESCCOc1cc(OCC)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C13H15NO4/c1-3-17-8-5-10-9(12(6-8)18-4-2)7-11(14-10)13(15)16/h5-7,14H,3-4H2,1-2H3,(H,15,16)
InChIKeyRNFZHTBZFHZHGC-UHFFFAOYSA-N
XLogP2.66
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-4-propan-2-yloxy-1H-indole-2-carboxylic acid;N-methylmethanamine
CID 175135260
4-(4-ethoxyphenyl)-1H-indole-2-carboxylic acid
CID 66841435
6-methoxy-4-(trifluoromethyl)-1H-indole-2-carboxylic acid
CID 22508913
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
6-chloro-4-phenoxy-1H-indole-2-carboxylic acid
CID 135358549
4-phenoxy-1H-indole-2-carboxylic acid
CID 59600239
4-chloro-5,6-dimethoxy-1H-indole-2-carboxylic acid
CID 55250200
4-(dimethylamino)-6-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 172696431
4-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 66841602
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
CID 43627080

Frequently Asked Questions

What is the IUPAC name of 4,6-diethoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-diethoxy-1H-indole-2-carboxylic acid (CID 7141872) is 4,6-diethoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-diethoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-diethoxy-1H-indole-2-carboxylic acid is CCOc1cc(OCC)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 4,6-diethoxy-1H-indole-2-carboxylic acid?
The InChIKey is RNFZHTBZFHZHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-8-5-10-9(12(6-8)18-4-2)7-11(14-10)13(15)16/h5-7,14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4,6-diethoxy-1H-indole-2-carboxylic acid?
4,6-diethoxy-1H-indole-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 7141872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).