1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C21H22N2O2 — CID 22332037

IUPAC1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)C1=NN(C(C)=O)C(c3ccc(C)cc3)C1CC2
InChIInChI=1S/C21H22N2O2/c1-13-4-6-16(7-5-13)21-18-11-9-15-8-10-17(25-3)12-19(15)20(18)22-23(21)14(2)24/h4-8,10,12,18,21H,9,11H2,1-3H3
InChIKeyAJKBSUYEDNJKGD-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.87
Rot. Bonds2

About 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 22332037) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID22332037
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)C1=NN(C(C)=O)C(c3ccc(C)cc3)C1CC2
InChIInChI=1S/C21H22N2O2/c1-13-4-6-16(7-5-13)21-18-11-9-15-8-10-17(25-3)12-19(15)20(18)22-23(21)14(2)24/h4-8,10,12,18,21H,9,11H2,1-3H3
InChIKeyAJKBSUYEDNJKGD-UHFFFAOYSA-N
XLogP3.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 22332037) is 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is COc1ccc2c(c1)C1=NN(C(C)=O)C(c3ccc(C)cc3)C1CC2.
What is the InChIKey of 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is AJKBSUYEDNJKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13-4-6-16(7-5-13)21-18-11-9-15-8-10-17(25-3)12-19(15)20(18)22-23(21)14(2)24/h4-8,10,12,18,21H,9,11H2,1-3H3.
What are the key properties of 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 22332037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).