ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate

C23H20N2O4S — CID 24809607

IUPACethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C23H20N2O4S/c1-3-29-23(26)17-12-13-24-21(14-17)20-15-25(22-7-5-4-6-19(20)22)30(27,28)18-10-8-16(2)9-11-18/h4-15H,3H2,1-2H3
InChIKeyBAAKHEKGVQTRBV-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.43
Rot. Bonds5

About ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate

ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate (PubChem CID 24809607) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate
PubChem CID24809607
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Nameethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C23H20N2O4S/c1-3-29-23(26)17-12-13-24-21(14-17)20-15-25(22-7-5-4-6-19(20)22)30(27,28)18-10-8-16(2)9-11-18/h4-15H,3H2,1-2H3
InChIKeyBAAKHEKGVQTRBV-UHFFFAOYSA-N
XLogP4.43
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.43
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
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
Tryptamine sulfonamide, 32
CID 24825395
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-methylsulfonylindole-3-carboxylate
CID 118436326
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-methylsulfonylindole-3-carboxylate
CID 118436486
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-methylsulfonylindole-3-carboxylate
CID 118436711
2-(3-Methyl-indole-1-sulfonyl)-benzoic acid
CID 44393556
[2-(1H-indol-3-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2462632
ethyl 4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]benzoate
CID 4316078
Pyridin-4-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73355622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate (CID 24809607) is ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c1.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate?
The InChIKey is BAAKHEKGVQTRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-3-29-23(26)17-12-13-24-21(14-17)20-15-25(22-7-5-4-6-19(20)22)30(27,28)18-10-8-16(2)9-11-18/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate?
ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)sulfonylindol-3-yl]pyridine-4-carboxylate is sourced from PubChem (CID 24809607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).