4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid

C21H15FN2O2 — CID 150670028

IUPAC4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2[nH]c3ccccc3c2Nc2ccccc2F)cc1
InChIInChI=1S/C21H15FN2O2/c22-16-6-2-4-8-18(16)24-20-15-5-1-3-7-17(15)23-19(20)13-9-11-14(12-10-13)21(25)26/h1-12,23-24H,(H,25,26)
InChIKeyJFRNDWQQVMHNFL-UHFFFAOYSA-N
MW346.36 g/mol
LogP5.42
Rot. Bonds4

About 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid

4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid (PubChem CID 150670028) has the molecular formula C21H15FN2O2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid
PubChem CID150670028
Molecular FormulaC21H15FN2O2
Molecular Weight346.36 g/mol
Exact Mass346.11
IUPAC Name4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2[nH]c3ccccc3c2Nc2ccccc2F)cc1
InChIInChI=1S/C21H15FN2O2/c22-16-6-2-4-8-18(16)24-20-15-5-1-3-7-17(15)23-19(20)13-9-11-14(12-10-13)21(25)26/h1-12,23-24H,(H,25,26)
InChIKeyJFRNDWQQVMHNFL-UHFFFAOYSA-N
XLogP5.42
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.36
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluoroanilino)benzoic acid
CID 62231206
benzoic acid;9H-carbazole
CID 162147282
4-bromo-N-(2-phenyl-1H-indol-3-yl)benzamide
CID 12026254
5-(2-fluoroanilino)pyridine-3-carboxylic acid
CID 82535090
N-[(2-phenyl-1H-indol-3-yl)carbamothioyl]benzamide
CID 3025691
2-fluoro-N-[(E)-[2-(4-fluorophenyl)-1H-indol-3-yl]methylideneamino]aniline
CID 137226357
4-(2,3-difluoroanilino)benzoic acid
CID 62230863
2-(2-fluoroanilino)-4-phenylbenzoic acid
CID 68958907
1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]urea
CID 53114255
3-fluoro-2-phenyl-1H-indole
CID 141242496
4-(1H-benzimidazol-2-yl)-N-(2-fluorophenyl)benzamide
CID 100577627
N-(2-fluorophenyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 110702579

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid?
The IUPAC name of 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid (CID 150670028) is 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid is O=C(O)c1ccc(-c2[nH]c3ccccc3c2Nc2ccccc2F)cc1.
What is the InChIKey of 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid?
The InChIKey is JFRNDWQQVMHNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O2/c22-16-6-2-4-8-18(16)24-20-15-5-1-3-7-17(15)23-19(20)13-9-11-14(12-10-13)21(25)26/h1-12,23-24H,(H,25,26).
What are the key properties of 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid?
4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid has a molecular weight of 346.36 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoroanilino)-1H-indol-2-yl]benzoic acid is sourced from PubChem (CID 150670028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).