5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate

C54H43BrN14O9 — CID 158686084

IUPAC5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(Br)cc12.COC(=O)c1n[nH]c2ccc(C=O)cc12.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)O)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)OC)c2c1
InChIInChI=1S/C18H15N5O2.C17H13N5O2.C10H8N2O3.C9H7BrN2O2/c1-9-13(8-19)15(16(20-3)10(2)21-9)11-5-6-14-12(7-11)17(23-22-14)18(24)25-4;1-8-12(7-18)14(15(19-3)9(2)20-8)10-4-5-13-11(6-10)16(17(23)24)22-21-13;1-15-10(14)9-7-4-6(5-13)2-3-8(7)11-12-9;1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h5-7,15,21H,1-2,4H3,(H,22,23);4-6,14,20H,1-2H3,(H,21,22)(H,23,24);2-5H,1H3,(H,11,12);2-4H,1H3,(H,11,12)
InChIKeyIFTHGPHUZIEHBA-UHFFFAOYSA-N
MW1111.93 g/mol
LogP9.15
Rot. Bonds7

About 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate

5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate (PubChem CID 158686084) has the molecular formula C54H43BrN14O9 and a molecular weight of 1111.93 g/mol. Its IUPAC name is 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate
PubChem CID158686084
Molecular FormulaC54H43BrN14O9
Molecular Weight1111.93 g/mol
Exact Mass1110.25
IUPAC Name5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(Br)cc12.COC(=O)c1n[nH]c2ccc(C=O)cc12.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)O)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)OC)c2c1
InChIInChI=1S/C18H15N5O2.C17H13N5O2.C10H8N2O3.C9H7BrN2O2/c1-9-13(8-19)15(16(20-3)10(2)21-9)11-5-6-14-12(7-11)17(23-22-14)18(24)25-4;1-8-12(7-18)14(15(19-3)9(2)20-8)10-4-5-13-11(6-10)16(17(23)24)22-21-13;1-15-10(14)9-7-4-6(5-13)2-3-8(7)11-12-9;1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h5-7,15,21H,1-2,4H3,(H,22,23);4-6,14,20H,1-2H3,(H,21,22)(H,23,24);2-5H,1H3,(H,11,12);2-4H,1H3,(H,11,12)
InChIKeyIFTHGPHUZIEHBA-UHFFFAOYSA-N
XLogP9.15
TPSA328.35 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.93
LogP ≤ 59.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate?
The IUPAC name of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate (CID 158686084) is 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate.
What is the SMILES notation for 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate?
The canonical SMILES for 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2ccc(Br)cc12.COC(=O)c1n[nH]c2ccc(C=O)cc12.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)O)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(C(=O)OC)c2c1.
What is the InChIKey of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate?
The InChIKey is IFTHGPHUZIEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2.C17H13N5O2.C10H8N2O3.C9H7BrN2O2/c1-9-13(8-19)15(16(20-3)10(2)21-9)11-5-6-14-12(7-11)17(23-22-14)18(24)25-4;1-8-12(7-18)14(15(19-3)9(2)20-8)10-4-5-13-11(6-10)16(17(23)24)22-21-13;1-15-10(14)9-7-4-6(5-13)2-3-8(7)11-12-9;1-14-9(13)8-6-4-5(10)2-3-7(6)11-12-8/h5-7,15,21H,1-2,4H3,(H,22,23);4-6,14,20H,1-2H3,(H,21,22)(H,23,24);2-5H,1H3,(H,11,12);2-4H,1H3,(H,11,12).
What are the key properties of 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate?
5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate has a molecular weight of 1111.93 g/mol, XLogP of 9.15, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylic acid;methyl 5-bromo-1H-indazole-3-carboxylate;methyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1H-indazole-3-carboxylate;methyl 5-formyl-1H-indazole-3-carboxylate is sourced from PubChem (CID 158686084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).