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

C28H23ClN6O3 — CID 90671099

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

2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 90671099) has the molecular formula C28H23ClN6O3 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
• PubChem CID: 90671099
• Molecular Formula: C28H23ClN6O3
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.15
• IUPAC Name: 2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3cccc(Cl)c3)nn2)c2ccccc21
• InChI: InChI=1S/C28H23ClN6O3/c1-27(2)11-22(36)24-23(12-27)38-25(31)20(13-30)28(24)19-8-3-4-9-21(19)34(26(28)37)14-17-15-35(33-32-17)18-7-5-6-16(29)10-18/h3-10,15H,11-12,14,31H2,1-2H3
• InChIKey: NDPQXPYAFMMINI-UHFFFAOYSA-N
• XLogP: 4.07
• 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	526.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 90671099) is 2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

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

The canonical SMILES for 2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3cccc(Cl)c3)nn2)c2ccccc21.

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

The InChIKey is NDPQXPYAFMMINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O3/c1-27(2)11-22(36)24-23(12-27)38-25(31)20(13-30)28(24)19-8-3-4-9-21(19)34(26(28)37)14-17-15-35(33-32-17)18-7-5-6-16(29)10-18/h3-10,15H,11-12,14,31H2,1-2H3.

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

2-amino-1'-[[1-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 526.98 g/mol, XLogP of 4.07, 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-(3-chlorophenyl)triazol-4-yl]methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 90671099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).