1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C20H20N2O2 — CID 6932216

IUPAC1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2C(C)=O)cc1
InChIInChI=1S/C20H20N2O2/c1-13(23)22-20(15-7-10-16(24-2)11-8-15)18-12-9-14-5-3-4-6-17(14)19(18)21-22/h3-8,10-11,18,20H,9,12H2,1-2H3/t18-,20-/m0/s1
InChIKeyPPHONOZCKMNSAN-ICSRJNTNSA-N
MW320.39 g/mol
LogP3.57
Rot. Bonds2

About 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 6932216) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID6932216
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2C(C)=O)cc1
InChIInChI=1S/C20H20N2O2/c1-13(23)22-20(15-7-10-16(24-2)11-8-15)18-12-9-14-5-3-4-6-17(14)19(18)21-22/h3-8,10-11,18,20H,9,12H2,1-2H3/t18-,20-/m0/s1
InChIKeyPPHONOZCKMNSAN-ICSRJNTNSA-N
XLogP3.57
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 6932216) is 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is COc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2C(C)=O)cc1.
What is the InChIKey of 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is PPHONOZCKMNSAN-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13(23)22-20(15-7-10-16(24-2)11-8-15)18-12-9-14-5-3-4-6-17(14)19(18)21-22/h3-8,10-11,18,20H,9,12H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 320.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 6932216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).