3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid

C11H8FNO4 — CID 18780519

IUPAC3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C11H8FNO4/c12-5-1-2-8-6(3-5)7(4-9(14)15)10(13-8)11(16)17/h1-3,13H,4H2,(H,14,15)(H,16,17)
InChIKeyXICVSOJBZNERDS-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.63
Rot. Bonds3

About 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid

3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid (PubChem CID 18780519) has the molecular formula C11H8FNO4 and a molecular weight of 237.19 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
PubChem CID18780519
Molecular FormulaC11H8FNO4
Molecular Weight237.19 g/mol
Exact Mass237.04
IUPAC Name3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C11H8FNO4/c12-5-1-2-8-6(3-5)7(4-9(14)15)10(13-8)11(16)17/h1-3,13H,4H2,(H,14,15)(H,16,17)
InChIKeyXICVSOJBZNERDS-UHFFFAOYSA-N
XLogP1.63
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 170891713
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
5-chloro-3-[2-(2,4-difluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431016
5-chloro-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431017
5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214080
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 82214084
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 70285360
1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
2-[5-ethyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 5212090
5-fluoro-3-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 91076811
2-(5-fluoro-2-phenyl-1H-indol-3-yl)acetamide
CID 152609120

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid (CID 18780519) is 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid is O=C(O)Cc1c(C(=O)O)[nH]c2ccc(F)cc12.
What is the InChIKey of 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is XICVSOJBZNERDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO4/c12-5-1-2-8-6(3-5)7(4-9(14)15)10(13-8)11(16)17/h1-3,13H,4H2,(H,14,15)(H,16,17).
What are the key properties of 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid?
3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 237.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 18780519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).