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

C27H22N6O4 — CID 90671108

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

2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (PubChem CID 90671108) has the molecular formula C27H22N6O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-amino-1'-[[1-(4-methoxyphenyl)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-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
• PubChem CID: 90671108
• Molecular Formula: C27H22N6O4
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.17
• IUPAC Name: 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
• SMILES: COc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CCC5)c4ccccc43)nn2)cc1
• InChI: InChI=1S/C27H22N6O4/c1-36-18-11-9-17(10-12-18)33-15-16(30-31-33)14-32-21-6-3-2-5-19(21)27(26(32)35)20(13-28)25(29)37-23-8-4-7-22(34)24(23)27/h2-3,5-6,9-12,15H,4,7-8,14,29H2,1H3
• InChIKey: XTVAIKMJNCUARL-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 136.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[[1-(4-methoxyphenyl)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-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile (CID 90671108) is 2-amino-1'-[[1-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is COc1ccc(-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-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?

The InChIKey is XTVAIKMJNCUARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4/c1-36-18-11-9-17(10-12-18)33-15-16(30-31-33)14-32-21-6-3-2-5-19(21)27(26(32)35)20(13-28)25(29)37-23-8-4-7-22(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-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile?

2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile has a molecular weight of 494.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 90671108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).