2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile

C22H24FN3O2 — CID 68721233

IUPAC2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
SMILESCc1cn(-c2cc(F)c(C#N)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H24FN3O2/c1-13-11-26(19-8-22(2,3)9-20(27)21(13)19)15-6-17(23)16(10-24)18(7-15)25-14-4-5-28-12-14/h6-7,11,14,25H,4-5,8-9,12H2,1-3H3/t14-/m0/s1
InChIKeySGKXOBPDJZVREH-AWEZNQCLSA-N
MW381.45 g/mol
LogP4.15
Rot. Bonds3

About 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile

2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile (PubChem CID 68721233) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
PubChem CID68721233
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile
SMILESCc1cn(-c2cc(F)c(C#N)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H24FN3O2/c1-13-11-26(19-8-22(2,3)9-20(27)21(13)19)15-6-17(23)16(10-24)18(7-15)25-14-4-5-28-12-14/h6-7,11,14,25H,4-5,8-9,12H2,1-3H3/t14-/m0/s1
InChIKeySGKXOBPDJZVREH-AWEZNQCLSA-N
XLogP4.15
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile (CID 68721233) is 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile is Cc1cn(-c2cc(F)c(C#N)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
The InChIKey is SGKXOBPDJZVREH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-13-11-26(19-8-22(2,3)9-20(27)21(13)19)15-6-17(23)16(10-24)18(7-15)25-14-4-5-28-12-14/h6-7,11,14,25H,4-5,8-9,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile?
2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile has a molecular weight of 381.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzonitrile is sourced from PubChem (CID 68721233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).