methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate

C25H20N2O4S — CID 155804981

IUPACmethyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C25H20N2O4S/c1-31-25(28)22-17-26(23-13-7-6-12-21(22)23)15-18-16-27(24-14-8-5-11-20(18)24)32(29,30)19-9-3-2-4-10-19/h2-14,16-17H,15H2,1H3
InChIKeyLZCGTDMHPSASCN-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.67
Rot. Bonds5

About methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate

methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate (PubChem CID 155804981) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate
PubChem CID155804981
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Namemethyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C25H20N2O4S/c1-31-25(28)22-17-26(23-13-7-6-12-21(22)23)15-18-16-27(24-14-8-5-11-20(18)24)32(29,30)19-9-3-2-4-10-19/h2-14,16-17H,15H2,1H3
InChIKeyLZCGTDMHPSASCN-UHFFFAOYSA-N
XLogP4.67
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
Tryptamine sulfonamide, 32
CID 24825395
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
CID 118436326
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate
CID 118436711
1H-Indole-3-carboxylic acid, 5-((diethylamino)sulfonyl)-1-methyl-
CID 663444
Methyl 1-(5-fluoropentyl)indole-3-carboxylate
CID 124518895
2-(3-Methyl-indole-1-sulfonyl)-benzoic acid
CID 44393556

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate (CID 155804981) is methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate is COC(=O)c1cn(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)c2ccccc12.
What is the InChIKey of methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate?
The InChIKey is LZCGTDMHPSASCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-31-25(28)22-17-26(23-13-7-6-12-21(22)23)15-18-16-27(24-14-8-5-11-20(18)24)32(29,30)19-9-3-2-4-10-19/h2-14,16-17H,15H2,1H3.
What are the key properties of methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate?
methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(benzenesulfonyl)indol-3-yl]methyl]indole-3-carboxylate is sourced from PubChem (CID 155804981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).