6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole

C26H27N5 — CID 126677790

IUPAC6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole
SMILESCc1ccc(C)n1-c1cc(Cc2ccc3cnn(C)c3c2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C26H27N5/c1-17-6-7-18(2)30(17)25-14-22(15-26(28-25)31-19(3)8-9-20(31)4)12-21-10-11-23-16-27-29(5)24(23)13-21/h6-11,13-16H,12H2,1-5H3
InChIKeyIVOZUIGRTZEXKS-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.37
Rot. Bonds4

About 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole

6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole (PubChem CID 126677790) has the molecular formula C26H27N5 and a molecular weight of 409.54 g/mol. Its IUPAC name is 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole.

Molecular Properties

Compound Name6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole
PubChem CID126677790
Molecular FormulaC26H27N5
Molecular Weight409.54 g/mol
Exact Mass409.23
IUPAC Name6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole
SMILESCc1ccc(C)n1-c1cc(Cc2ccc3cnn(C)c3c2)cc(-n2c(C)ccc2C)n1
InChIInChI=1S/C26H27N5/c1-17-6-7-18(2)30(17)25-14-22(15-26(28-25)31-19(3)8-9-20(31)4)12-21-10-11-23-16-27-29(5)24(23)13-21/h6-11,13-16H,12H2,1-5H3
InChIKeyIVOZUIGRTZEXKS-UHFFFAOYSA-N
XLogP5.37
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole?
The IUPAC name of 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole (CID 126677790) is 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole.
What is the SMILES notation for 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole?
The canonical SMILES for 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole is Cc1ccc(C)n1-c1cc(Cc2ccc3cnn(C)c3c2)cc(-n2c(C)ccc2C)n1.
What is the InChIKey of 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole?
The InChIKey is IVOZUIGRTZEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5/c1-17-6-7-18(2)30(17)25-14-22(15-26(28-25)31-19(3)8-9-20(31)4)12-21-10-11-23-16-27-29(5)24(23)13-21/h6-11,13-16H,12H2,1-5H3.
What are the key properties of 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole?
6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole has a molecular weight of 409.54 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]-1-methylindazole is sourced from PubChem (CID 126677790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).