2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile

C27H22N6O3 — CID 90671107

About 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile

2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (PubChem CID 90671107) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
• PubChem CID: 90671107
• Molecular Formula: C27H22N6O3
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
• SMILES: Cc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CCC5)c4ccccc43)nn2)cc1
• InChI: InChI=1S/C27H22N6O3/c1-16-9-11-18(12-10-16)33-15-17(30-31-33)14-32-21-6-3-2-5-19(21)27(26(32)35)20(13-28)25(29)36-23-8-4-7-22(34)24(23)27/h2-3,5-6,9-12,15H,4,7-8,14,29H2,1H3
• InChIKey: JZJNBBIPMXHZFB-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 127.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (CID 90671107) is 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is Cc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CCC5)c4ccccc43)nn2)cc1.

What is the InChIKey of 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?

The InChIKey is JZJNBBIPMXHZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-16-9-11-18(12-10-16)33-15-17(30-31-33)14-32-21-6-3-2-5-19(21)27(26(32)35)20(13-28)25(29)36-23-8-4-7-22(34)24(23)27/h2-3,5-6,9-12,15H,4,7-8,14,29H2,1H3.

What are the key properties of 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?

2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile has a molecular weight of 478.51 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 90671107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).