2-(carboxymethyl)-1-ethylindole-3-carboxylic acid

C13H13NO4 — CID 13163081

IUPAC2-(carboxymethyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1c(CC(=O)O)c(C(=O)O)c2ccccc21
InChIInChI=1S/C13H13NO4/c1-2-14-9-6-4-3-5-8(9)12(13(17)18)10(14)7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVZRYTWOKPKSPIY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.99
Rot. Bonds4

About 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid

2-(carboxymethyl)-1-ethylindole-3-carboxylic acid (PubChem CID 13163081) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1-ethylindole-3-carboxylic acid
PubChem CID13163081
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(carboxymethyl)-1-ethylindole-3-carboxylic acid
SMILESCCn1c(CC(=O)O)c(C(=O)O)c2ccccc21
InChIInChI=1S/C13H13NO4/c1-2-14-9-6-4-3-5-8(9)12(13(17)18)10(14)7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVZRYTWOKPKSPIY-UHFFFAOYSA-N
XLogP1.99
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4912869
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CID 18505279
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CID 82242836
3-(1-ethyl-2-methylindol-3-yl)phthalic acid
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2-bromo-1-methylindole-3-carboxylic acid
CID 10800903
2-(3-chloro-1-methylindol-2-yl)acetic acid
CID 83891410
2-(3-methyl-1-propan-2-ylindol-2-yl)acetic acid
CID 83860122
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
(2-chlorophenyl)-(1-ethyl-2-phenylindol-3-yl)methanone
CID 154139542
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
acetic acid;9-ethylcarbazol-3-amine
CID 68649355
[2-(aminomethyl)-9-ethylcarbazol-1-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid (CID 13163081) is 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid is CCn1c(CC(=O)O)c(C(=O)O)c2ccccc21.
What is the InChIKey of 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid?
The InChIKey is VZRYTWOKPKSPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-14-9-6-4-3-5-8(9)12(13(17)18)10(14)7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid?
2-(carboxymethyl)-1-ethylindole-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1-ethylindole-3-carboxylic acid is sourced from PubChem (CID 13163081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).