ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride

C25H25ClFN3O4S — CID 118292990

IUPACethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
SMILESCCOC(=O)C(CC)Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.Cl
InChIInChI=1S/C25H24FN3O4S.ClH/c1-3-22(25(30)33-4-2)28-24-13-10-17(15-27-24)21-16-29(23-14-18(26)11-12-20(21)23)34(31,32)19-8-6-5-7-9-19;/h5-16,22H,3-4H2,1-2H3,(H,27,28);1H
InChIKeyBMXYVDUASFRITP-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.25
Rot. Bonds8

About ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride

ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride (PubChem CID 118292990) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
PubChem CID118292990
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC Nameethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
SMILESCCOC(=O)C(CC)Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.Cl
InChIInChI=1S/C25H24FN3O4S.ClH/c1-3-22(25(30)33-4-2)28-24-13-10-17(15-27-24)21-16-29(23-14-18(26)11-12-20(21)23)34(31,32)19-8-6-5-7-9-19;/h5-16,22H,3-4H2,1-2H3,(H,27,28);1H
InChIKeyBMXYVDUASFRITP-UHFFFAOYSA-N
XLogP5.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride?
The IUPAC name of ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride (CID 118292990) is ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride?
The canonical SMILES for ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride is CCOC(=O)C(CC)Nc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cn1.Cl.
What is the InChIKey of ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride?
The InChIKey is BMXYVDUASFRITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S.ClH/c1-3-22(25(30)33-4-2)28-24-13-10-17(15-27-24)21-16-29(23-14-18(26)11-12-20(21)23)34(31,32)19-8-6-5-7-9-19;/h5-16,22H,3-4H2,1-2H3,(H,27,28);1H.
What are the key properties of ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride?
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride has a molecular weight of 518.01 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 118292990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).