1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione

C21H17ClN4O3 — CID 136934952

IUPAC1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESCOc1ccc2c(c1)C1(CC(=O)Nc3c1cnn3Cc1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C21H17ClN4O3/c1-29-14-6-7-17-15(8-14)21(20(28)24-17)9-18(27)25-19-16(21)10-23-26(19)11-12-2-4-13(22)5-3-12/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,27)
InChIKeySLJGZPVWOCIRGS-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.17
Rot. Bonds3

About 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione

1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (PubChem CID 136934952) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.

Molecular Properties

Compound Name1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
PubChem CID136934952
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione
SMILESCOc1ccc2c(c1)C1(CC(=O)Nc3c1cnn3Cc1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C21H17ClN4O3/c1-29-14-6-7-17-15(8-14)21(20(28)24-17)9-18(27)25-19-16(21)10-23-26(19)11-12-2-4-13(22)5-3-12/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,27)
InChIKeySLJGZPVWOCIRGS-UHFFFAOYSA-N
XLogP3.17
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The IUPAC name of 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione (CID 136934952) is 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione.
What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is COc1ccc2c(c1)C1(CC(=O)Nc3c1cnn3Cc1ccc(Cl)cc1)C(=O)N2.
What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
The InChIKey is SLJGZPVWOCIRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-29-14-6-7-17-15(8-14)21(20(28)24-17)9-18(27)25-19-16(21)10-23-26(19)11-12-2-4-13(22)5-3-12/h2-8,10H,9,11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione?
1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione has a molecular weight of 408.85 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-chlorophenyl)methyl]-5-methoxyspiro[1H-indole-3,4'-5,7-dihydropyrazolo[5,4-b]pyridine]-2,6'-dione is sourced from PubChem (CID 136934952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).