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

C24H25N3O5 — CID 5292477

IUPACethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O5/c1-4-32-22(28)13-15(2)26-24(16-5-8-18(9-6-16)27(29)30)21-11-7-17-14-19(31-3)10-12-20(17)23(21)25-26/h5-6,8-10,12-14,21,24H,4,7,11H2,1-3H3/b15-13-
InChIKeyLEEWAGAMSISGKO-SQFISAMPSA-N
MW435.48 g/mol
LogP4.39
Rot. Bonds6

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

ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (PubChem CID 5292477) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
PubChem CID5292477
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O5/c1-4-32-22(28)13-15(2)26-24(16-5-8-18(9-6-16)27(29)30)21-11-7-17-14-19(31-3)10-12-20(17)23(21)25-26/h5-6,8-10,12-14,21,24H,4,7,11H2,1-3H3/b15-13-
InChIKeyLEEWAGAMSISGKO-SQFISAMPSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate (CID 5292477) is ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate is CCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
The InChIKey is LEEWAGAMSISGKO-SQFISAMPSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-4-32-22(28)13-15(2)26-24(16-5-8-18(9-6-16)27(29)30)21-11-7-17-14-19(31-3)10-12-20(17)23(21)25-26/h5-6,8-10,12-14,21,24H,4,7,11H2,1-3H3/b15-13-.
What are the key properties of ethyl (Z)-3-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate?
ethyl (Z)-3-[7-methoxy-3-(4-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-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate is sourced from PubChem (CID 5292477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).