3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile

C22H19BrFN3O2 — CID 74222258

IUPAC3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2ccc(Br)c(F)c21
InChIInChI=1S/C22H19BrFN3O2/c1-22(2)12-27(17-7-6-16(23)20(24)19(17)22)21(29)14-9-18(28)26(11-14)15-5-3-4-13(8-15)10-25/h3-8,14H,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyBRYZRWHPXGLAOK-AWEZNQCLSA-N
MW456.32 g/mol
LogP4.14
Rot. Bonds2

About 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile

3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 74222258) has the molecular formula C22H19BrFN3O2 and a molecular weight of 456.32 g/mol. Its IUPAC name is 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID74222258
Molecular FormulaC22H19BrFN3O2
Molecular Weight456.32 g/mol
Exact Mass455.06
IUPAC Name3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2ccc(Br)c(F)c21
InChIInChI=1S/C22H19BrFN3O2/c1-22(2)12-27(17-7-6-16(23)20(24)19(17)22)21(29)14-9-18(28)26(11-14)15-5-3-4-13(8-15)10-25/h3-8,14H,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyBRYZRWHPXGLAOK-AWEZNQCLSA-N
XLogP4.14
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[4-fluoro-3,3-dimethyl-5-(morpholin-4-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619865
3-[4-(5-bromo-6-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222177
3-[4-[3,3-dimethyl-5-(pyridin-3-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619833
3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124524
3-[(4S)-2-oxo-4-[3,3,4-trimethyl-5-[(2-methylimidazol-1-yl)methyl]-2H-indole-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 74222260
3-[(4S)-4-[3,3-dimethyl-5-[2-(5-methyl-3-pyridinyl)ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 118410442
3-[4-[3,3-dimethyl-5-[2-[2-(methylamino)pyrimidin-5-yl]ethyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 144619843
3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124383
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
3-[(4S)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 90124525
3-[(4S)-4-[6-chloro-5-(2-imidazol-1-ylethyl)-3,3-dimethyl-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 90124492
3-[4-(2-ethylpiperidine-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 113191916

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile (CID 74222258) is 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile is CC1(C)CN(C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)c2ccc(Br)c(F)c21.
What is the InChIKey of 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is BRYZRWHPXGLAOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19BrFN3O2/c1-22(2)12-27(17-7-6-16(23)20(24)19(17)22)21(29)14-9-18(28)26(11-14)15-5-3-4-13(8-15)10-25/h3-8,14H,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile?
3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 456.32 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 74222258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).