1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole

C28H23N5O — CID 69371814

IUPAC1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
SMILESCOc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cn1.c1ccc2[nH]ncc2c1
InChIInChI=1S/C21H17N3O.C7H6N2/c1-25-21-12-9-17(14-22-21)16-8-10-18-19(23-24-20(18)13-16)11-7-15-5-3-2-4-6-15;1-2-4-7-6(3-1)5-8-9-7/h2-14H,1H3,(H,23,24);1-5H,(H,8,9)/b11-7+;
InChIKeyGFQSTAVDADLGFU-RVDQCCQOSA-N
MW445.53 g/mol
LogP6.37
Rot. Bonds4

About 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole

1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole (PubChem CID 69371814) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole.

Molecular Properties

Compound Name1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
PubChem CID69371814
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC Name1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
SMILESCOc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cn1.c1ccc2[nH]ncc2c1
InChIInChI=1S/C21H17N3O.C7H6N2/c1-25-21-12-9-17(14-22-21)16-8-10-18-19(23-24-20(18)13-16)11-7-15-5-3-2-4-6-15;1-2-4-7-6(3-1)5-8-9-7/h2-14H,1H3,(H,23,24);1-5H,(H,8,9)/b11-7+;
InChIKeyGFQSTAVDADLGFU-RVDQCCQOSA-N
XLogP6.37
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole?
The IUPAC name of 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole (CID 69371814) is 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole.
What is the SMILES notation for 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole?
The canonical SMILES for 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole is COc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cn1.c1ccc2[nH]ncc2c1.
What is the InChIKey of 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole?
The InChIKey is GFQSTAVDADLGFU-RVDQCCQOSA-N. The full InChI is InChI=1S/C21H17N3O.C7H6N2/c1-25-21-12-9-17(14-22-21)16-8-10-18-19(23-24-20(18)13-16)11-7-15-5-3-2-4-6-15;1-2-4-7-6(3-1)5-8-9-7/h2-14H,1H3,(H,23,24);1-5H,(H,8,9)/b11-7+;.
What are the key properties of 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole?
1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole has a molecular weight of 445.53 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazole;6-(6-methoxy-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole is sourced from PubChem (CID 69371814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).