5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid

C18H15FN2O3 — CID 82214080

IUPAC5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(C(=O)NCc2c(C(=O)O)[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C18H15FN2O3/c1-10-2-4-11(5-3-10)17(22)20-9-14-13-8-12(19)6-7-15(13)21-16(14)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyYXQQOXFXCFNAHU-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.24
Rot. Bonds4

About 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid

5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid (PubChem CID 82214080) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
PubChem CID82214080
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
SMILESCc1ccc(C(=O)NCc2c(C(=O)O)[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C18H15FN2O3/c1-10-2-4-11(5-3-10)17(22)20-9-14-13-8-12(19)6-7-15(13)21-16(14)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyYXQQOXFXCFNAHU-UHFFFAOYSA-N
XLogP3.24
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.24
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-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 82214084
3-(carboxymethyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 18780519
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 170891713
3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
CID 25006601
N-[(3,5-difluorophenyl)methyl]-3-[(4-methylbenzoyl)amino]-1H-indole-2-carboxamide
CID 46391848
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
3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 84578399

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid (CID 82214080) is 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid is Cc1ccc(C(=O)NCc2c(C(=O)O)[nH]c3ccc(F)cc23)cc1.
What is the InChIKey of 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is YXQQOXFXCFNAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-10-2-4-11(5-3-10)17(22)20-9-14-13-8-12(19)6-7-15(13)21-16(14)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid?
5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82214080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).