7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione

C13H14FNO2 — CID 58101404

IUPAC7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione
SMILESCC[C@H](C)CN1C(=O)C(=O)c2cccc(F)c21
InChIInChI=1S/C13H14FNO2/c1-3-8(2)7-15-11-9(12(16)13(15)17)5-4-6-10(11)14/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyXCHXTOROFXWMGZ-QMMMGPOBSA-N
MW235.26 g/mol
LogP2.40
Rot. Bonds3

About 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione

7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione (PubChem CID 58101404) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione.

Molecular Properties

Compound Name7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione
PubChem CID58101404
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione
SMILESCC[C@H](C)CN1C(=O)C(=O)c2cccc(F)c21
InChIInChI=1S/C13H14FNO2/c1-3-8(2)7-15-11-9(12(16)13(15)17)5-4-6-10(11)14/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyXCHXTOROFXWMGZ-QMMMGPOBSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione?
The IUPAC name of 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione (CID 58101404) is 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione.
What is the SMILES notation for 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione?
The canonical SMILES for 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione is CC[C@H](C)CN1C(=O)C(=O)c2cccc(F)c21.
What is the InChIKey of 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione?
The InChIKey is XCHXTOROFXWMGZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-3-8(2)7-15-11-9(12(16)13(15)17)5-4-6-10(11)14/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione?
7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione has a molecular weight of 235.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(2S)-2-methylbutyl]indole-2,3-dione is sourced from PubChem (CID 58101404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).