ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate

C20H15BrCl2N2O2 — CID 174207631

IUPACethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCc1ccc(-c3cc(Cl)c(Br)c(Cl)c3)cc1-2
InChIInChI=1S/C20H15BrCl2N2O2/c1-2-27-20(26)19-13-6-5-10-3-4-11(7-14(10)18(13)24-25-19)12-8-15(22)17(21)16(23)9-12/h3-4,7-9H,2,5-6H2,1H3,(H,24,25)
InChIKeyYOGOAJHVOTVSEE-UHFFFAOYSA-N
MW466.16 g/mol
LogP6.09
Rot. Bonds3

About ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate

ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate (PubChem CID 174207631) has the molecular formula C20H15BrCl2N2O2 and a molecular weight of 466.16 g/mol. Its IUPAC name is ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate
PubChem CID174207631
Molecular FormulaC20H15BrCl2N2O2
Molecular Weight466.16 g/mol
Exact Mass463.97
IUPAC Nameethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCc1ccc(-c3cc(Cl)c(Br)c(Cl)c3)cc1-2
InChIInChI=1S/C20H15BrCl2N2O2/c1-2-27-20(26)19-13-6-5-10-3-4-11(7-14(10)18(13)24-25-19)12-8-15(22)17(21)16(23)9-12/h3-4,7-9H,2,5-6H2,1H3,(H,24,25)
InChIKeyYOGOAJHVOTVSEE-UHFFFAOYSA-N
XLogP6.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.16
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate (CID 174207631) is ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate is CCOC(=O)c1[nH]nc2c1CCc1ccc(-c3cc(Cl)c(Br)c(Cl)c3)cc1-2.
What is the InChIKey of ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate?
The InChIKey is YOGOAJHVOTVSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2N2O2/c1-2-27-20(26)19-13-6-5-10-3-4-11(7-14(10)18(13)24-25-19)12-8-15(22)17(21)16(23)9-12/h3-4,7-9H,2,5-6H2,1H3,(H,24,25).
What are the key properties of ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate?
ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate has a molecular weight of 466.16 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-bromo-3,5-dichlorophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxylate is sourced from PubChem (CID 174207631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).