1-(ethoxymethyl)indole-2-carboxylic acid

C12H13NO3 — CID 71445591

IUPAC1-(ethoxymethyl)indole-2-carboxylic acid
SMILESCCOCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C12H13NO3/c1-2-16-8-13-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-7H,2,8H2,1H3,(H,14,15)
InChIKeyAGDWODSNABMKAN-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.33
Rot. Bonds4

About 1-(ethoxymethyl)indole-2-carboxylic acid

1-(ethoxymethyl)indole-2-carboxylic acid (PubChem CID 71445591) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(ethoxymethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(ethoxymethyl)indole-2-carboxylic acid
PubChem CID71445591
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(ethoxymethyl)indole-2-carboxylic acid
SMILESCCOCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C12H13NO3/c1-2-16-8-13-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-7H,2,8H2,1H3,(H,14,15)
InChIKeyAGDWODSNABMKAN-UHFFFAOYSA-N
XLogP2.33
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(ethoxymethyl)indol-2-yl]-pyridin-4-ylmethanone
CID 135257021
1-(2-methylidenebutyl)indole-2-carboxylic acid
CID 66044537
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-2-carboxylic acid
CID 28600095
1-prop-2-ynylindole-2-carboxylic acid
CID 18327565
1-(3-chloropropyl)indole-2-carboxylic acid
CID 23510279
1-(3-fluoropropyl)indole-2-carboxylic acid
CID 81113982
1-(2-chloroprop-2-enyl)indole-2-carboxylic acid
CID 28600062
1-[3-oxo-3-(propan-2-ylamino)propyl]indole-2-carboxylic acid
CID 62627336
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-2-carboxylic acid
CID 63019955

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)indole-2-carboxylic acid?
The IUPAC name of 1-(ethoxymethyl)indole-2-carboxylic acid (CID 71445591) is 1-(ethoxymethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(ethoxymethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(ethoxymethyl)indole-2-carboxylic acid is CCOCn1c(C(=O)O)cc2ccccc21.
What is the InChIKey of 1-(ethoxymethyl)indole-2-carboxylic acid?
The InChIKey is AGDWODSNABMKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-8-13-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-7H,2,8H2,1H3,(H,14,15).
What are the key properties of 1-(ethoxymethyl)indole-2-carboxylic acid?
1-(ethoxymethyl)indole-2-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)indole-2-carboxylic acid is sourced from PubChem (CID 71445591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).