ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate

C24H25N3O5 — CID 1378964

IUPACethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-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([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O5/c1-4-32-22(28)12-15(2)26-24(17-6-5-7-18(13-17)27(29)30)21-10-8-16-14-19(31-3)9-11-20(16)23(21)25-26/h5-7,9,11-14,21,24H,4,8,10H2,1-3H3/b15-12-/t21-,24+/m0/s1
InChIKeyFXRKALUPBVTLJQ-UWZQHRONSA-N
MW435.48 g/mol
LogP4.39
Rot. Bonds6

About ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate

ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (PubChem CID 1378964) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
PubChem CID1378964
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-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([N+](=O)[O-])c1
InChIInChI=1S/C24H25N3O5/c1-4-32-22(28)12-15(2)26-24(17-6-5-7-18(13-17)27(29)30)21-10-8-16-14-19(31-3)9-11-20(16)23(21)25-26/h5-7,9,11-14,21,24H,4,8,10H2,1-3H3/b15-12-/t21-,24+/m0/s1
InChIKeyFXRKALUPBVTLJQ-UWZQHRONSA-N
XLogP4.39
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 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-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 2854526
(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,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 7453487

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (CID 1378964) is ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-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([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The InChIKey is FXRKALUPBVTLJQ-UWZQHRONSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-4-32-22(28)12-15(2)26-24(17-6-5-7-18(13-17)27(29)30)21-10-8-16-14-19(31-3)9-11-20(16)23(21)25-26/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 (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate has a molecular weight of 435.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(3S,3aR)-7-methoxy-3-(3-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate is sourced from PubChem (CID 1378964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).