(2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid

C13H13FN2O5 — CID 103499983

IUPAC(2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)N1CCc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C13H13FN2O5/c14-8-2-1-7-3-4-16(10(7)5-8)13(21)15-9(12(19)20)6-11(17)18/h1-2,5,9H,3-4,6H2,(H,15,21)(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyQDOXLXKQBZLGFP-SECBINFHSA-N
MW296.25 g/mol
LogP0.83
Rot. Bonds4

About (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid

(2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid (PubChem CID 103499983) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid
PubChem CID103499983
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name(2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)N1CCc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C13H13FN2O5/c14-8-2-1-7-3-4-16(10(7)5-8)13(21)15-9(12(19)20)6-11(17)18/h1-2,5,9H,3-4,6H2,(H,15,21)(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyQDOXLXKQBZLGFP-SECBINFHSA-N
XLogP0.83
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
CID 103499852
4-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]pentanoic acid
CID 103500124
3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid
CID 103499843
3-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanoic acid
CID 103502359
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
3-(6-fluoro-2,3-dihydroindol-1-yl)-2-(propylamino)propanoic acid
CID 103501858
1-[[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 103500013
3-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanethioamide
CID 103495606
3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)propanoic acid
CID 103494512
2-(2,3-dihydroindole-1-carbonylamino)-4-hydroxybutanoic acid
CID 61230248
5-(6-fluoro-2,3-dihydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 103494270
2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)-methylamino]butanoic acid
CID 103499882

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid?
The IUPAC name of (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid (CID 103499983) is (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid is O=C(O)C[C@@H](NC(=O)N1CCc2ccc(F)cc21)C(=O)O.
What is the InChIKey of (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid?
The InChIKey is QDOXLXKQBZLGFP-SECBINFHSA-N. The full InChI is InChI=1S/C13H13FN2O5/c14-8-2-1-7-3-4-16(10(7)5-8)13(21)15-9(12(19)20)6-11(17)18/h1-2,5,9H,3-4,6H2,(H,15,21)(H,17,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid?
(2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid has a molecular weight of 296.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 103499983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).