(4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione

C21H26N4O3 — CID 95389239

IUPAC(4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione
SMILESCC(C)CCN1C(=O)[C@@]2(CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c2ccccc21
InChIInChI=1S/C21H26N4O3/c1-12(2)9-10-24-15-8-6-5-7-14(15)21(20(24)28)11-16(26)22-18-17(21)19(27)23-25(18)13(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,22,26)(H,23,27)/t21-/m0/s1
InChIKeyPNTKHJGXITXOAV-NRFANRHFSA-N
MW382.46 g/mol
LogP2.78
Rot. Bonds4

About (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione

(4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione (PubChem CID 95389239) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione.

Molecular Properties

Compound Name(4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione
PubChem CID95389239
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione
SMILESCC(C)CCN1C(=O)[C@@]2(CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c2ccccc21
InChIInChI=1S/C21H26N4O3/c1-12(2)9-10-24-15-8-6-5-7-14(15)21(20(24)28)11-16(26)22-18-17(21)19(27)23-25(18)13(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,22,26)(H,23,27)/t21-/m0/s1
InChIKeyPNTKHJGXITXOAV-NRFANRHFSA-N
XLogP2.78
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione?
The IUPAC name of (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione (CID 95389239) is (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione.
What is the SMILES notation for (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione?
The canonical SMILES for (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione is CC(C)CCN1C(=O)[C@@]2(CC(=O)Nc3c2c(=O)[nH]n3C(C)C)c2ccccc21.
What is the InChIKey of (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione?
The InChIKey is PNTKHJGXITXOAV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-12(2)9-10-24-15-8-6-5-7-14(15)21(20(24)28)11-16(26)22-18-17(21)19(27)23-25(18)13(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,22,26)(H,23,27)/t21-/m0/s1.
What are the key properties of (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione?
(4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione has a molecular weight of 382.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-(3-methylbutyl)-1-propan-2-ylspiro[5,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4,3'-indole]-2',3,6-trione is sourced from PubChem (CID 95389239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).