ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate

C24H23N3O4S — CID 139603373

IUPACethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC(C)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H23N3O4S/c1-3-31-24(28)20-13-9-15-25-23(20)26-17(2)21-16-27(22-14-8-7-12-19(21)22)32(29,30)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3,(H,25,26)
InChIKeyWAFJABSVTMNGFC-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.62
Rot. Bonds7

About ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate

ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate (PubChem CID 139603373) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate
PubChem CID139603373
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Nameethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC(C)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H23N3O4S/c1-3-31-24(28)20-13-9-15-25-23(20)26-17(2)21-16-27(22-14-8-7-12-19(21)22)32(29,30)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3,(H,25,26)
InChIKeyWAFJABSVTMNGFC-UHFFFAOYSA-N
XLogP4.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate (CID 139603373) is ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NC(C)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate?
The InChIKey is WAFJABSVTMNGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-31-24(28)20-13-9-15-25-23(20)26-17(2)21-16-27(22-14-8-7-12-19(21)22)32(29,30)18-10-5-4-6-11-18/h4-17H,3H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate?
ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-(benzenesulfonyl)indol-3-yl]ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 139603373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).