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

C25H24N6O2 — CID 90124383

IUPAC3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-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(Cn3cncn3)cc21
InChIInChI=1S/C25H24N6O2/c1-25(2)14-31(22-7-6-18(9-21(22)25)12-29-16-27-15-28-29)24(33)19-10-23(32)30(13-19)20-5-3-4-17(8-20)11-26/h3-9,15-16,19H,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyYEVRTDXMLIQXHG-IBGZPJMESA-N
MW440.51 g/mol
LogP2.88
Rot. Bonds4

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

3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 90124383) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID90124383
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-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(Cn3cncn3)cc21
InChIInChI=1S/C25H24N6O2/c1-25(2)14-31(22-7-6-18(9-21(22)25)12-29-16-27-15-28-29)24(33)19-10-23(32)30(13-19)20-5-3-4-17(8-20)11-26/h3-9,15-16,19H,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyYEVRTDXMLIQXHG-IBGZPJMESA-N
XLogP2.88
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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)-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)-2-oxo-4-[5-(pyrimidin-5-ylmethyl)spiro[2H-indole-3,1'-cyclopropane]-1-carbonyl]pyrrolidin-1-yl]benzonitrile
CID 90124525
3-[4-(5-bromo-6-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222177
1-(3-chlorophenyl)-4-[5-(imidazol-1-ylmethyl)-3,3-dimethyl-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123647441
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(pyridin-4-ylmethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123777089
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-[(4S)-4-(5-bromo-4-fluoro-3,3-dimethyl-2H-indole-1-carbonyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 74222258
methyl 3-[[1-[1-(3-aminophenyl)-5-oxopyrrolidine-3-carbonyl]-3,3-dimethyl-2H-indol-5-yl]methyl]imidazole-4-carboxylate
CID 123577417
1-(3-aminophenyl)-4-[3,3-dimethyl-5-(2-phenylethyl)-2H-indole-1-carbonyl]pyrrolidin-2-one
CID 123411124

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 90124383) is 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-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(Cn3cncn3)cc21.
What is the InChIKey of 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is YEVRTDXMLIQXHG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N6O2/c1-25(2)14-31(22-7-6-18(9-21(22)25)12-29-16-27-15-28-29)24(33)19-10-23(32)30(13-19)20-5-3-4-17(8-20)11-26/h3-9,15-16,19H,10,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 440.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[3,3-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90124383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).