ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate

C18H16ClF2N3O4S — CID 135187109

IUPACethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F
InChIInChI=1S/C18H16ClF2N3O4S/c1-2-28-16(25)6-3-10-7-13(20)18(23-17(10)21)24-29(26,27)15-9-22-14-8-11(19)4-5-12(14)15/h4-5,7-9,22H,2-3,6H2,1H3,(H,23,24)
InChIKeyASDADUMVBZCDGR-UHFFFAOYSA-N
MW443.86 g/mol
LogP3.79
Rot. Bonds7

About ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate

ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate (PubChem CID 135187109) has the molecular formula C18H16ClF2N3O4S and a molecular weight of 443.86 g/mol. Its IUPAC name is ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate
PubChem CID135187109
Molecular FormulaC18H16ClF2N3O4S
Molecular Weight443.86 g/mol
Exact Mass443.05
IUPAC Nameethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F
InChIInChI=1S/C18H16ClF2N3O4S/c1-2-28-16(25)6-3-10-7-13(20)18(23-17(10)21)24-29(26,27)15-9-22-14-8-11(19)4-5-12(14)15/h4-5,7-9,22H,2-3,6H2,1H3,(H,23,24)
InChIKeyASDADUMVBZCDGR-UHFFFAOYSA-N
XLogP3.79
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate (CID 135187109) is ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate is CCOC(=O)CCc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F.
What is the InChIKey of ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate?
The InChIKey is ASDADUMVBZCDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O4S/c1-2-28-16(25)6-3-10-7-13(20)18(23-17(10)21)24-29(26,27)15-9-22-14-8-11(19)4-5-12(14)15/h4-5,7-9,22H,2-3,6H2,1H3,(H,23,24).
What are the key properties of ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate?
ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate has a molecular weight of 443.86 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]propanoate is sourced from PubChem (CID 135187109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).