5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

C21H17BrN4O3 — CID 135654889

IUPAC5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESCOc1ccc(-n2ncc3c2NC(=O)CC32C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C21H17BrN4O3/c1-25-17-8-3-12(22)9-15(17)21(20(25)28)10-18(27)24-19-16(21)11-23-26(19)13-4-6-14(29-2)7-5-13/h3-9,11H,10H2,1-2H3,(H,24,27)
InChIKeyLNCXYLNXJCFJSD-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.25
Rot. Bonds2

About 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione

5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (PubChem CID 135654889) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.

Molecular Properties

Compound Name5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
PubChem CID135654889
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione
SMILESCOc1ccc(-n2ncc3c2NC(=O)CC32C(=O)N(C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C21H17BrN4O3/c1-25-17-8-3-12(22)9-15(17)21(20(25)28)10-18(27)24-19-16(21)11-23-26(19)13-4-6-14(29-2)7-5-13/h3-9,11H,10H2,1-2H3,(H,24,27)
InChIKeyLNCXYLNXJCFJSD-UHFFFAOYSA-N
XLogP3.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The IUPAC name of 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione (CID 135654889) is 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione.
What is the SMILES notation for 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The canonical SMILES for 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is COc1ccc(-n2ncc3c2NC(=O)CC32C(=O)N(C)c3ccc(Br)cc32)cc1.
What is the InChIKey of 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
The InChIKey is LNCXYLNXJCFJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-25-17-8-3-12(22)9-15(17)21(20(25)28)10-18(27)24-19-16(21)11-23-26(19)13-4-6-14(29-2)7-5-13/h3-9,11H,10H2,1-2H3,(H,24,27).
What are the key properties of 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione?
5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione has a molecular weight of 453.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1-(4-methoxyphenyl)-1'-methylspiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-2',6-dione is sourced from PubChem (CID 135654889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).