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

C25H28N2O4 — CID 6859583

IUPACethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-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]1c1ccc(OC)cc1
InChIInChI=1S/C25H28N2O4/c1-5-31-23(28)14-16(2)27-25(17-6-9-19(29-3)10-7-17)22-12-8-18-15-20(30-4)11-13-21(18)24(22)26-27/h6-7,9-11,13-15,22,25H,5,8,12H2,1-4H3/b16-14+/t22-,25-/m0/s1
InChIKeyFJTFTZVGRDPERP-KOUJYMHESA-N
MW420.51 g/mol
LogP4.49
Rot. Bonds6

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

ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (PubChem CID 6859583) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
PubChem CID6859583
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-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]1c1ccc(OC)cc1
InChIInChI=1S/C25H28N2O4/c1-5-31-23(28)14-16(2)27-25(17-6-9-19(29-3)10-7-17)22-12-8-18-15-20(30-4)11-13-21(18)24(22)26-27/h6-7,9-11,13-15,22,25H,5,8,12H2,1-4H3/b16-14+/t22-,25-/m0/s1
InChIKeyFJTFTZVGRDPERP-KOUJYMHESA-N
XLogP4.49
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 3-[7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833409
ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 5292477
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)-3-(3-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128899
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-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 1378964
(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-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 2854526
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (CID 6859583) is ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-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]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The InChIKey is FJTFTZVGRDPERP-KOUJYMHESA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-31-23(28)14-16(2)27-25(17-6-9-19(29-3)10-7-17)22-12-8-18-15-20(30-4)11-13-21(18)24(22)26-27/h6-7,9-11,13-15,22,25H,5,8,12H2,1-4H3/b16-14+/t22-,25-/m0/s1.
What are the key properties of ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate has a molecular weight of 420.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate is sourced from PubChem (CID 6859583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).