3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole

C21H20N2O — CID 21418368

IUPAC3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole
SMILESCOc1ccc(-c2nn(C(C)C)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C21H20N2O/c1-14(2)23-20-13-17-7-5-4-6-16(17)12-19(20)21(22-23)15-8-10-18(24-3)11-9-15/h4-14H,1-3H3
InChIKeyQXBRMTFATFZGEU-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.45
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole

3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole (PubChem CID 21418368) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole
PubChem CID21418368
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole
SMILESCOc1ccc(-c2nn(C(C)C)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C21H20N2O/c1-14(2)23-20-13-17-7-5-4-6-16(17)12-19(20)21(22-23)15-8-10-18(24-3)11-9-15/h4-14H,1-3H3
InChIKeyQXBRMTFATFZGEU-UHFFFAOYSA-N
XLogP5.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole?
The IUPAC name of 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole (CID 21418368) is 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole?
The canonical SMILES for 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole is COc1ccc(-c2nn(C(C)C)c3cc4ccccc4cc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole?
The InChIKey is QXBRMTFATFZGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-14(2)23-20-13-17-7-5-4-6-16(17)12-19(20)21(22-23)15-8-10-18(24-3)11-9-15/h4-14H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole?
3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole has a molecular weight of 316.40 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-propan-2-ylbenzo[f]indazole is sourced from PubChem (CID 21418368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).