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

C28H23N7O5 — CID 90671098

IUPAC2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc21
InChIInChI=1S/C28H23N7O5/c1-27(2)11-22(36)24-23(12-27)40-25(30)20(13-29)28(24)19-5-3-4-6-21(19)33(26(28)37)14-16-15-34(32-31-16)17-7-9-18(10-8-17)35(38)39/h3-10,15H,11-12,14,30H2,1-2H3
InChIKeyASEYKNRDKUMCSO-UHFFFAOYSA-N
MW537.54 g/mol
LogP3.33
Rot. Bonds4

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

2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (PubChem CID 90671098) has the molecular formula C28H23N7O5 and a molecular weight of 537.54 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
PubChem CID90671098
Molecular FormulaC28H23N7O5
Molecular Weight537.54 g/mol
Exact Mass537.18
IUPAC Name2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc21
InChIInChI=1S/C28H23N7O5/c1-27(2)11-22(36)24-23(12-27)40-25(30)20(13-29)28(24)19-5-3-4-6-21(19)33(26(28)37)14-16-15-34(32-31-16)17-7-9-18(10-8-17)35(38)39/h3-10,15H,11-12,14,30H2,1-2H3
InChIKeyASEYKNRDKUMCSO-UHFFFAOYSA-N
XLogP3.33
TPSA170.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)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-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile (CID 90671098) is 2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)triazol-4-yl]methyl]-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(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc21.
What is the InChIKey of 2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
The InChIKey is ASEYKNRDKUMCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O5/c1-27(2)11-22(36)24-23(12-27)40-25(30)20(13-29)28(24)19-5-3-4-6-21(19)33(26(28)37)14-16-15-34(32-31-16)17-7-9-18(10-8-17)35(38)39/h3-10,15H,11-12,14,30H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile?
2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile has a molecular weight of 537.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-1'-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile is sourced from PubChem (CID 90671098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).