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

C20H19BrN2O2 — CID 7118043

IUPAC1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O2/c1-12(24)23-20(13-3-6-15(21)7-4-13)18-9-5-14-11-16(25-2)8-10-17(14)19(18)22-23/h3-4,6-8,10-11,18,20H,5,9H2,1-2H3/t18-,20+/m1/s1
InChIKeyWTZUBLMXFORVSB-QUCCMNQESA-N
MW399.29 g/mol
LogP4.33
Rot. Bonds2

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

1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 7118043) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID7118043
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O2/c1-12(24)23-20(13-3-6-15(21)7-4-13)18-9-5-14-11-16(25-2)8-10-17(14)19(18)22-23/h3-4,6-8,10-11,18,20H,5,9H2,1-2H3/t18-,20+/m1/s1
InChIKeyWTZUBLMXFORVSB-QUCCMNQESA-N
XLogP4.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
1-[(3R,3aS)-3-(2-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7453498
(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
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
1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 2854526
[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
CID 24753841
ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 5292477

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 7118043) is 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is WTZUBLMXFORVSB-QUCCMNQESA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-12(24)23-20(13-3-6-15(21)7-4-13)18-9-5-14-11-16(25-2)8-10-17(14)19(18)22-23/h3-4,6-8,10-11,18,20H,5,9H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 399.29 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 7118043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).