(4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

C25H22N4O2 — CID 135940784

IUPAC(4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESC#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(C)c21
InChIInChI=1S/C25H22N4O2/c1-5-11-28-22-16(3)7-6-8-19(22)25(24(28)31)13-21(30)27-23-20(25)14-26-29(23)18-10-9-15(2)17(4)12-18/h1,6-10,12,14H,11,13H2,2-4H3,(H,27,30)/t25-/m0/s1
InChIKeyXTPGFLXFTVTEIG-VWLOTQADSA-N
MW410.48 g/mol
LogP3.41
Rot. Bonds2

About (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

(4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (PubChem CID 135940784) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.

Molecular Properties

Compound Name(4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
PubChem CID135940784
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESC#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(C)c21
InChIInChI=1S/C25H22N4O2/c1-5-11-28-22-16(3)7-6-8-19(22)25(24(28)31)13-21(30)27-23-20(25)14-26-29(23)18-10-9-15(2)17(4)12-18/h1,6-10,12,14H,11,13H2,2-4H3,(H,27,30)/t25-/m0/s1
InChIKeyXTPGFLXFTVTEIG-VWLOTQADSA-N
XLogP3.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135655296
(4S)-7'-methyl-1-phenyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135882875
(4S)-7'-chloro-1-(3,4-dimethylphenyl)-1'-ethylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135953756
(4S)-1'-ethyl-7'-methyl-1-phenylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135941042
1-(3,4-dimethylphenyl)-1'-ethyl-6'-fluorospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135654482
1-(3,4-dimethylphenyl)-1'-(2-methylpropyl)spiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135654919
(4R)-6'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135940980
(4S)-5'-fluoro-1-(2-methylphenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135940658
1-(4-chlorophenyl)-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135655777
(4S)-7'-chloro-1'-(2-methylpropyl)-1-phenylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135953596
(4S)-1-(3-chlorophenyl)-1'-ethyl-5'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
CID 135882829
(3R)-1'-(3,5-dimethylphenyl)-7-methylspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
CID 135940703

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The IUPAC name of (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (CID 135940784) is (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.
What is the SMILES notation for (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The canonical SMILES for (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(C)c21.
What is the InChIKey of (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The InChIKey is XTPGFLXFTVTEIG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-5-11-28-22-16(3)7-6-8-19(22)25(24(28)31)13-21(30)27-23-20(25)14-26-29(23)18-10-9-15(2)17(4)12-18/h1,6-10,12,14H,11,13H2,2-4H3,(H,27,30)/t25-/m0/s1.
What are the key properties of (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
(4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione has a molecular weight of 410.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3,4-dimethylphenyl)-7'-methyl-1'-prop-2-ynylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is sourced from PubChem (CID 135940784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).