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

C27H27N5O2 — CID 90124524

IUPAC3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCn1cc(Cc2ccc3c(c2)C(C)(C)CN3C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)cn1
InChIInChI=1S/C27H27N5O2/c1-27(2)17-32(24-8-7-18(11-23(24)27)9-20-14-29-30(3)15-20)26(34)21-12-25(33)31(16-21)22-6-4-5-19(10-22)13-28/h4-8,10-11,14-15,21H,9,12,16-17H2,1-3H3/t21-/m0/s1
InChIKeyZKVONEFTGOPAJT-NRFANRHFSA-N
MW453.55 g/mol
LogP3.56
Rot. Bonds4

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

3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 90124524) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID90124524
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCn1cc(Cc2ccc3c(c2)C(C)(C)CN3C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)cn1
InChIInChI=1S/C27H27N5O2/c1-27(2)17-32(24-8-7-18(11-23(24)27)9-20-14-29-30(3)15-20)26(34)21-12-25(33)31(16-21)22-6-4-5-19(10-22)13-28/h4-8,10-11,14-15,21H,9,12,16-17H2,1-3H3/t21-/m0/s1
InChIKeyZKVONEFTGOPAJT-NRFANRHFSA-N
XLogP3.56
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-3-methyl-5-(1-methylpyrazol-4-yl)-1H-indol-2-one
CID 155537652
1'-Cyclopentyl-1-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71568899
1'-Cyclopentyl-1-[[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71568900
1'-Cyclopentyl-1-[[2,5-difluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71569052
1-(2-fluoro-4-(1-Methyl-1H-pyrazol-4-yl)benzyl)-1'-Methylspiro[indoline-3,3'-pyrrolidin]-2-one
CID 71570627
1'-Cyclopentyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570775
1'-Cyclohexyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570776
1'-Cycloheptyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570777
1'-Ethyl-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570919
1'-(2-Fluoroethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71570920
1'-(Cyclobutanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571063
1'-(Cyclohexanecarbonyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 71571064

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 90124524) is 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is Cn1cc(Cc2ccc3c(c2)C(C)(C)CN3C(=O)[C@H]2CC(=O)N(c3cccc(C#N)c3)C2)cn1.
What is the InChIKey of 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is ZKVONEFTGOPAJT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-27(2)17-32(24-8-7-18(11-23(24)27)9-20-14-29-30(3)15-20)26(34)21-12-25(33)31(16-21)22-6-4-5-19(10-22)13-28/h4-8,10-11,14-15,21H,9,12,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile?
3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 453.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[3,3-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2H-indole-1-carbonyl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 90124524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).