3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole

C21H19N3 — CID 69377551

IUPAC3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole
SMILESCc1ccc(C)n1-c1ccccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C21H19N3/c1-15-11-12-16(2)24(15)21-10-6-3-7-17(21)13-14-20-18-8-4-5-9-19(18)22-23-20/h3-14H,1-2H3,(H,22,23)/b14-13+
InChIKeyFBUMTTNSLULQBP-BUHFOSPRSA-N
MW313.40 g/mol
LogP5.14
Rot. Bonds3

About 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole

3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole (PubChem CID 69377551) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole.

Molecular Properties

Compound Name3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole
PubChem CID69377551
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole
SMILESCc1ccc(C)n1-c1ccccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C21H19N3/c1-15-11-12-16(2)24(15)21-10-6-3-7-17(21)13-14-20-18-8-4-5-9-19(18)22-23-20/h3-14H,1-2H3,(H,22,23)/b14-13+
InChIKeyFBUMTTNSLULQBP-BUHFOSPRSA-N
XLogP5.14
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole?
The IUPAC name of 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole (CID 69377551) is 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole.
What is the SMILES notation for 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole?
The canonical SMILES for 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole is Cc1ccc(C)n1-c1ccccc1/C=C/c1n[nH]c2ccccc12.
What is the InChIKey of 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole?
The InChIKey is FBUMTTNSLULQBP-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H19N3/c1-15-11-12-16(2)24(15)21-10-6-3-7-17(21)13-14-20-18-8-4-5-9-19(18)22-23-20/h3-14H,1-2H3,(H,22,23)/b14-13+.
What are the key properties of 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole?
3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole has a molecular weight of 313.40 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethenyl]-1H-indazole is sourced from PubChem (CID 69377551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).