1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C20H20N2O2 — CID 872521

IUPAC1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-13(23)22-20(14-6-4-3-5-7-14)18-10-8-15-12-16(24-2)9-11-17(15)19(18)21-22/h3-7,9,11-12,18,20H,8,10H2,1-2H3/t18-,20-/m0/s1
InChIKeyZPCYSKLIRQUUEZ-ICSRJNTNSA-N
MW320.39 g/mol
LogP3.57
Rot. Bonds2

About 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 872521) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID872521
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-13(23)22-20(14-6-4-3-5-7-14)18-10-8-15-12-16(24-2)9-11-17(15)19(18)21-22/h3-7,9,11-12,18,20H,8,10H2,1-2H3/t18-,20-/m0/s1
InChIKeyZPCYSKLIRQUUEZ-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

Analyze 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone with MolForge

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Related Compounds

1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
1-[(3R,3aS)-3-(2-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7453498
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
(E)-4-[(3S,3aS)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340469
(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340471
N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 45036584
ethyl 3-[7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833409
ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 6859583
ethyl (E)-3-[(3S,3aR)-8-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128903
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 872521) is 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is ZPCYSKLIRQUUEZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13(23)22-20(14-6-4-3-5-7-14)18-10-8-15-12-16(24-2)9-11-17(15)19(18)21-22/h3-7,9,11-12,18,20H,8,10H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[(3R,3aR)-7-methoxy-3-phenyl-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)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 872521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).