3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H21N5O3 — CID 174286329

IUPAC3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C25H21N5O3/c1-29-23(19-11-26-20-5-3-2-4-17(19)20)18(12-27-29)14-6-7-16-15(10-14)13-30(25(16)33)21-8-9-22(31)28-24(21)32/h2-7,10-12,21,26H,8-9,13H2,1H3,(H,28,31,32)
InChIKeyCKGXDNZGJQGQFU-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.00
Rot. Bonds3

About 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174286329) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174286329
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C25H21N5O3/c1-29-23(19-11-26-20-5-3-2-4-17(19)20)18(12-27-29)14-6-7-16-15(10-14)13-30(25(16)33)21-8-9-22(31)28-24(21)32/h2-7,10-12,21,26H,8-9,13H2,1H3,(H,28,31,32)
InChIKeyCKGXDNZGJQGQFU-UHFFFAOYSA-N
XLogP3.00
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-[5-(2,4-dichlorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075186
3-[6-[5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171074995
(3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075290
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577719
3-[6-[5-(5-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075603
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]benzamide
CID 171075340
3-[6-(5-cyclopentyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075153
(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577422

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174286329) is 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CKGXDNZGJQGQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-29-23(19-11-26-20-5-3-2-4-17(19)20)18(12-27-29)14-6-7-16-15(10-14)13-30(25(16)33)21-8-9-22(31)28-24(21)32/h2-7,10-12,21,26H,8-9,13H2,1H3,(H,28,31,32).
What are the key properties of 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174286329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).