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

C28H20ClN5O2 — CID 3480129

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

6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 3480129) has the molecular formula C28H20ClN5O2 and a molecular weight of 493.95 g/mol. Its IUPAC name is 6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
• PubChem CID: 3480129
• Molecular Formula: C28H20ClN5O2
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.13
• IUPAC Name: 6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
• SMILES: Cc1ccc(-c2[nH]nc3c2C2(C(=O)N(Cc4ccc(Cl)cc4)c4ccccc42)C(C#N)=C(N)O3)cc1
• InChI: InChI=1S/C28H20ClN5O2/c1-16-6-10-18(11-7-16)24-23-26(33-32-24)36-25(31)21(14-30)28(23)20-4-2-3-5-22(20)34(27(28)35)15-17-8-12-19(29)13-9-17/h2-13H,15,31H2,1H3,(H,32,33)
• InChIKey: QRZFRLKQSLSATI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 108.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 3480129) is 6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

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

The canonical SMILES for 6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is Cc1ccc(-c2[nH]nc3c2C2(C(=O)N(Cc4ccc(Cl)cc4)c4ccccc42)C(C#N)=C(N)O3)cc1.

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

The InChIKey is QRZFRLKQSLSATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O2/c1-16-6-10-18(11-7-16)24-23-26(33-32-24)36-25(31)21(14-30)28(23)20-4-2-3-5-22(20)34(27(28)35)15-17-8-12-19(29)13-9-17/h2-13H,15,31H2,1H3,(H,32,33).

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

6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 493.95 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 3480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).