6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile

C23H18BrN5O4 — CID 3652036

About 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile

6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (PubChem CID 3652036) has the molecular formula C23H18BrN5O4 and a molecular weight of 508.33 g/mol. Its IUPAC name is 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile.

Molecular Properties

• Compound Name: 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
• PubChem CID: 3652036
• Molecular Formula: C23H18BrN5O4
• Molecular Weight: 508.33 g/mol
• Exact Mass: 507.05
• IUPAC Name: 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
• SMILES: COc1ccc(-c2[nH]nc3c2C2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1OC
• InChI: InChI=1S/C23H18BrN5O4/c1-10-4-6-13-16(18(10)24)23(22(30)27-13)12(9-25)20(26)33-21-17(23)19(28-29-21)11-5-7-14(31-2)15(8-11)32-3/h4-8H,26H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: JVAZPMKUMQTWAC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 135.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?

The IUPAC name of 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (CID 3652036) is 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile.

What is the SMILES notation for 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?

The canonical SMILES for 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is COc1ccc(-c2[nH]nc3c2C2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1OC.

What is the InChIKey of 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?

The InChIKey is JVAZPMKUMQTWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O4/c1-10-4-6-13-16(18(10)24)23(22(30)27-13)12(9-25)20(26)33-21-17(23)19(28-29-21)11-5-7-14(31-2)15(8-11)32-3/h4-8H,26H2,1-3H3,(H,27,30)(H,28,29).

What are the key properties of 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?

6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile has a molecular weight of 508.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-amino-4-bromo-3'-(3,4-dimethoxyphenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 3652036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).