bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate

C38H36Br2N4O6 — CID 57255337

IUPACbis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate
SMILESCN(C)C(Cc1c[nH]c2ccc(Oc3ccc(Br)cc3)cc12)OC(=O)C(=O)OC(Cc1c[nH]c2ccc(Oc3ccc(Br)cc3)cc12)N(C)C
InChIInChI=1S/C38H36Br2N4O6/c1-43(2)35(17-23-21-41-33-15-13-29(19-31(23)33)47-27-9-5-25(39)6-10-27)49-37(45)38(46)50-36(44(3)4)18-24-22-42-34-16-14-30(20-32(24)34)48-28-11-7-26(40)8-12-28/h5-16,19-22,35-36,41-42H,17-18H2,1-4H3
InChIKeyYAGFYSQRTYQMHT-UHFFFAOYSA-N
MW804.54 g/mol
LogP8.41
Rot. Bonds12

About bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate

bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate (PubChem CID 57255337) has the molecular formula C38H36Br2N4O6 and a molecular weight of 804.54 g/mol. Its IUPAC name is bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate.

Molecular Properties

Compound Namebis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate
PubChem CID57255337
Molecular FormulaC38H36Br2N4O6
Molecular Weight804.54 g/mol
Exact Mass802.10
IUPAC Namebis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate
SMILESCN(C)C(Cc1c[nH]c2ccc(Oc3ccc(Br)cc3)cc12)OC(=O)C(=O)OC(Cc1c[nH]c2ccc(Oc3ccc(Br)cc3)cc12)N(C)C
InChIInChI=1S/C38H36Br2N4O6/c1-43(2)35(17-23-21-41-33-15-13-29(19-31(23)33)47-27-9-5-25(39)6-10-27)49-37(45)38(46)50-36(44(3)4)18-24-22-42-34-16-14-30(20-32(24)34)48-28-11-7-26(40)8-12-28/h5-16,19-22,35-36,41-42H,17-18H2,1-4H3
InChIKeyYAGFYSQRTYQMHT-UHFFFAOYSA-N
XLogP8.41
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.54
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate?
The IUPAC name of bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate (CID 57255337) is bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate.
What is the SMILES notation for bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate?
The canonical SMILES for bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate is CN(C)C(Cc1c[nH]c2ccc(Oc3ccc(Br)cc3)cc12)OC(=O)C(=O)OC(Cc1c[nH]c2ccc(Oc3ccc(Br)cc3)cc12)N(C)C.
What is the InChIKey of bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate?
The InChIKey is YAGFYSQRTYQMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36Br2N4O6/c1-43(2)35(17-23-21-41-33-15-13-29(19-31(23)33)47-27-9-5-25(39)6-10-27)49-37(45)38(46)50-36(44(3)4)18-24-22-42-34-16-14-30(20-32(24)34)48-28-11-7-26(40)8-12-28/h5-16,19-22,35-36,41-42H,17-18H2,1-4H3.
What are the key properties of bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate?
bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate has a molecular weight of 804.54 g/mol, XLogP of 8.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[5-(4-bromophenoxy)-1H-indol-3-yl]-1-(dimethylamino)ethyl] oxalate is sourced from PubChem (CID 57255337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).