ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate

C24H25FN2O3 — CID 7128899

IUPACethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H25FN2O3/c1-4-30-22(28)12-15(2)27-24(17-6-5-7-18(25)13-17)21-10-8-16-14-19(29-3)9-11-20(16)23(21)26-27/h5-7,9,11-14,21,24H,4,8,10H2,1-3H3/b15-12+/t21-,24-/m0/s1
InChIKeyXKNITNZFPVZCAL-WGPCWMBMSA-N
MW408.47 g/mol
LogP4.62
Rot. Bonds5

About ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate

ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (PubChem CID 7128899) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
PubChem CID7128899
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Nameethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H25FN2O3/c1-4-30-22(28)12-15(2)27-24(17-6-5-7-18(25)13-17)21-10-8-16-14-19(29-3)9-11-20(16)23(21)26-27/h5-7,9,11-14,21,24H,4,8,10H2,1-3H3/b15-12+/t21-,24-/m0/s1
InChIKeyXKNITNZFPVZCAL-WGPCWMBMSA-N
XLogP4.62
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833429
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 3-[7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833409
ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 1378964
ethyl (E)-3-[(3S,3aR)-8-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128903
ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 5292477
(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
1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 7453487
1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (CID 7128899) is ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate is CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The InChIKey is XKNITNZFPVZCAL-WGPCWMBMSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-4-30-22(28)12-15(2)27-24(17-6-5-7-18(25)13-17)21-10-8-16-14-19(29-3)9-11-20(16)23(21)26-27/h5-7,9,11-14,21,24H,4,8,10H2,1-3H3/b15-12+/t21-,24-/m0/s1.
What are the key properties of ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate has a molecular weight of 408.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3R,3aR)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate is sourced from PubChem (CID 7128899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).