12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile

C24H16ClN5O3S — CID 122371360

About 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile

12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile (PubChem CID 122371360) has the molecular formula C24H16ClN5O3S and a molecular weight of 489.94 g/mol. Its IUPAC name is 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile.

Molecular Properties

• Compound Name: 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
• PubChem CID: 122371360
• Molecular Formula: C24H16ClN5O3S
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.07
• IUPAC Name: 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile
• SMILES: N#CC1=C(N)Oc2nc3n(c(=O)c2C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12)CCS3
• InChI: InChI=1S/C24H16ClN5O3S/c25-14-7-5-13(6-8-14)12-30-17-4-2-1-3-15(17)24(22(30)32)16(11-26)19(27)33-20-18(24)21(31)29-9-10-34-23(29)28-20/h1-8H,9-10,12,27H2
• InChIKey: ARFZXAKXKOZDFD-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 114.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?

The IUPAC name of 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile (CID 122371360) is 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile.

What is the SMILES notation for 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?

The canonical SMILES for 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile is N#CC1=C(N)Oc2nc3n(c(=O)c2C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12)CCS3.

What is the InChIKey of 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?

The InChIKey is ARFZXAKXKOZDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3S/c25-14-7-5-13(6-8-14)12-30-17-4-2-1-3-15(17)24(22(30)32)16(11-26)19(27)33-20-18(24)21(31)29-9-10-34-23(29)28-20/h1-8H,9-10,12,27H2.

What are the key properties of 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile?

12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile has a molecular weight of 489.94 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-amino-1'-[(4-chlorophenyl)methyl]-2',8-dioxospiro[13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-10,3'-indole]-11-carbonitrile is sourced from PubChem (CID 122371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).