1-(carboxymethyl)indole-3-carboxylic acid

C11H9NO4 — CID 14914502

IUPAC1-(carboxymethyl)indole-3-carboxylic acid
SMILESO=C(O)Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C11H9NO4/c13-10(14)6-12-5-8(11(15)16)7-3-1-2-4-9(7)12/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyFTHYKJMEZZBLEB-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.42
Rot. Bonds3

About 1-(carboxymethyl)indole-3-carboxylic acid

1-(carboxymethyl)indole-3-carboxylic acid (PubChem CID 14914502) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 1-(carboxymethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)indole-3-carboxylic acid
PubChem CID14914502
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name1-(carboxymethyl)indole-3-carboxylic acid
SMILESO=C(O)Cn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C11H9NO4/c13-10(14)6-12-5-8(11(15)16)7-3-1-2-4-9(7)12/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyFTHYKJMEZZBLEB-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

2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
CID 3154371
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
1-[2-[ethyl(methyl)amino]-2-oxoethyl]indole-3-carboxylic acid
CID 43309799
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
CID 43807959
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
2-[3-(1,1-diphenylethyl)indol-1-yl]acetic acid
CID 58731253
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
CID 46736509
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)indole-3-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)indole-3-carboxylic acid (CID 14914502) is 1-(carboxymethyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)indole-3-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)indole-3-carboxylic acid is O=C(O)Cn1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-(carboxymethyl)indole-3-carboxylic acid?
The InChIKey is FTHYKJMEZZBLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-10(14)6-12-5-8(11(15)16)7-3-1-2-4-9(7)12/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 1-(carboxymethyl)indole-3-carboxylic acid?
1-(carboxymethyl)indole-3-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-3-carboxylic acid is sourced from PubChem (CID 14914502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).