1-(carboxymethyl)indole-6-carboxylic acid

C11H9NO4 — CID 83948256

IUPAC1-(carboxymethyl)indole-6-carboxylic acid
SMILESO=C(O)Cn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H9NO4/c13-10(14)6-12-4-3-7-1-2-8(11(15)16)5-9(7)12/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyXJFSEAPJXXAMEI-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.42
Rot. Bonds3

About 1-(carboxymethyl)indole-6-carboxylic acid

1-(carboxymethyl)indole-6-carboxylic acid (PubChem CID 83948256) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-(carboxymethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)indole-6-carboxylic acid
PubChem CID83948256
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name1-(carboxymethyl)indole-6-carboxylic acid
SMILESO=C(O)Cn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H9NO4/c13-10(14)6-12-4-3-7-1-2-8(11(15)16)5-9(7)12/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyXJFSEAPJXXAMEI-UHFFFAOYSA-N
XLogP1.42
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-2-oxoethyl)indole-6-carboxylic acid
CID 24720961
1-(2,2,2-trifluoroethyl)indole-6-carboxylic acid
CID 63936802
2-(6-fluoroindol-1-yl)acetic acid
CID 6498201
1-(3-aminopropyl)indole-6-carboxylic acid
CID 83946639
1-but-3-ynylindole-6-carboxylic acid
CID 63750392
1-(2-methylpentyl)indole-6-carboxylic acid
CID 55229260
1-[2-(2-hydroxyethoxy)ethyl]indole-6-carboxylic acid
CID 63748417
1-pent-3-ynylindole-6-carboxylic acid
CID 104808364
1-[2-(2-oxo-1-pyridinyl)ethyl]indole-6-carboxylic acid
CID 82899150
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
2-(6-carbamothioylindol-1-yl)acetamide
CID 107917375
1-(2-propan-2-ylsulfonylethyl)indole-6-carboxylic acid
CID 106716870

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)indole-6-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)indole-6-carboxylic acid (CID 83948256) is 1-(carboxymethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)indole-6-carboxylic acid is O=C(O)Cn1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-(carboxymethyl)indole-6-carboxylic acid?
The InChIKey is XJFSEAPJXXAMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-10(14)6-12-4-3-7-1-2-8(11(15)16)5-9(7)12/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 1-(carboxymethyl)indole-6-carboxylic acid?
1-(carboxymethyl)indole-6-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)indole-6-carboxylic acid is sourced from PubChem (CID 83948256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).