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

C29H26N6O3 — CID 90671101

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

2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 90671101) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
• PubChem CID: 90671101
• Molecular Formula: C29H26N6O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
• SMILES: Cc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1
• InChI: InChI=1S/C29H26N6O3/c1-17-8-10-19(11-9-17)35-16-18(32-33-35)15-34-22-7-5-4-6-20(22)29(27(34)37)21(14-30)26(31)38-24-13-28(2,3)12-23(36)25(24)29/h4-11,16H,12-13,15,31H2,1-3H3
• InChIKey: DMHLHRPJBUVDGG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 127.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 90671101) is 2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

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

The canonical SMILES for 2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is Cc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1.

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

The InChIKey is DMHLHRPJBUVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-17-8-10-19(11-9-17)35-16-18(32-33-35)15-34-22-7-5-4-6-20(22)29(27(34)37)21(14-30)26(31)38-24-13-28(2,3)12-23(36)25(24)29/h4-11,16H,12-13,15,31H2,1-3H3.

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

2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7,7-dimethyl-1'-[[1-(4-methylphenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 90671101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).