bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate

C40H42N4O10S2 — CID 118703867

IUPACbis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate
SMILESCOc1ccc2c(c1)c(CC(OC(=O)C(=O)OC(Cc1cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc13)N(C)C)N(C)C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H42N4O10S2/c1-41(2)37(21-27-25-43(35-19-17-29(51-5)23-33(27)35)55(47,48)31-13-9-7-10-14-31)53-39(45)40(46)54-38(42(3)4)22-28-26-44(36-20-18-30(52-6)24-34(28)36)56(49,50)32-15-11-8-12-16-32/h7-20,23-26,37-38H,21-22H2,1-6H3
InChIKeyGXLRWFZXUPHGSG-UHFFFAOYSA-N
MW802.93 g/mol
LogP4.73
Rot. Bonds14

About bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate

bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate (PubChem CID 118703867) has the molecular formula C40H42N4O10S2 and a molecular weight of 802.93 g/mol. Its IUPAC name is bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate.

Molecular Properties

Compound Namebis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate
PubChem CID118703867
Molecular FormulaC40H42N4O10S2
Molecular Weight802.93 g/mol
Exact Mass802.23
IUPAC Namebis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate
SMILESCOc1ccc2c(c1)c(CC(OC(=O)C(=O)OC(Cc1cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc13)N(C)C)N(C)C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H42N4O10S2/c1-41(2)37(21-27-25-43(35-19-17-29(51-5)23-33(27)35)55(47,48)31-13-9-7-10-14-31)53-39(45)40(46)54-38(42(3)4)22-28-26-44(36-20-18-30(52-6)24-34(28)36)56(49,50)32-15-11-8-12-16-32/h7-20,23-26,37-38H,21-22H2,1-6H3
InChIKeyGXLRWFZXUPHGSG-UHFFFAOYSA-N
XLogP4.73
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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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Related Compounds

2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
1-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]sulfanyl-N,N-dimethylethanamine
CID 69407357
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-methoxy-1-(3-phenoxyphenyl)sulfonylindol-3-yl]propanal
CID 89073080
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-(chloromethyl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69192857
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole
CID 10505908

Frequently Asked Questions

What is the IUPAC name of bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate?
The IUPAC name of bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate (CID 118703867) is bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate.
What is the SMILES notation for bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate?
The canonical SMILES for bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate is COc1ccc2c(c1)c(CC(OC(=O)C(=O)OC(Cc1cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc13)N(C)C)N(C)C)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate?
The InChIKey is GXLRWFZXUPHGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O10S2/c1-41(2)37(21-27-25-43(35-19-17-29(51-5)23-33(27)35)55(47,48)31-13-9-7-10-14-31)53-39(45)40(46)54-38(42(3)4)22-28-26-44(36-20-18-30(52-6)24-34(28)36)56(49,50)32-15-11-8-12-16-32/h7-20,23-26,37-38H,21-22H2,1-6H3.
What are the key properties of bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate?
bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate has a molecular weight of 802.93 g/mol, XLogP of 4.73, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate is sourced from PubChem (CID 118703867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).