3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid

C15H13FN2O2 — CID 103501357

IUPAC3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCc2ccc(F)cc21
InChIInChI=1S/C15H13FN2O2/c16-11-3-1-9-5-6-18(14(9)8-11)13-4-2-10(15(19)20)7-12(13)17/h1-4,7-8H,5-6,17H2,(H,19,20)
InChIKeyKSQSCSXWAHHREF-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.80
Rot. Bonds2

About 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid

3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid (PubChem CID 103501357) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
PubChem CID103501357
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCc2ccc(F)cc21
InChIInChI=1S/C15H13FN2O2/c16-11-3-1-9-5-6-18(14(9)8-11)13-4-2-10(15(19)20)7-12(13)17/h1-4,7-8H,5-6,17H2,(H,19,20)
InChIKeyKSQSCSXWAHHREF-UHFFFAOYSA-N
XLogP2.80
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid (CID 103501357) is 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid is Nc1cc(C(=O)O)ccc1N1CCc2ccc(F)cc21.
What is the InChIKey of 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid?
The InChIKey is KSQSCSXWAHHREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-11-3-1-9-5-6-18(14(9)8-11)13-4-2-10(15(19)20)7-12(13)17/h1-4,7-8H,5-6,17H2,(H,19,20).
What are the key properties of 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid?
3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid has a molecular weight of 272.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid is sourced from PubChem (CID 103501357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).