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

C18H14ClF2N3O4S — CID 135201212

IUPACethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F
InChIInChI=1S/C18H14ClF2N3O4S/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/h3-9,22H,2H2,1H3,(H,23,24)/b6-3+
InChIKeyQIXJWUAKTQLJOX-ZZXKWVIFSA-N
MW441.84 g/mol
LogP3.87
Rot. Bonds6

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

ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate (PubChem CID 135201212) has the molecular formula C18H14ClF2N3O4S and a molecular weight of 441.84 g/mol. Its IUPAC name is ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate
PubChem CID135201212
Molecular FormulaC18H14ClF2N3O4S
Molecular Weight441.84 g/mol
Exact Mass441.04
IUPAC Nameethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F
InChIInChI=1S/C18H14ClF2N3O4S/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/h3-9,22H,2H2,1H3,(H,23,24)/b6-3+
InChIKeyQIXJWUAKTQLJOX-ZZXKWVIFSA-N
XLogP3.87
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate (CID 135201212) is ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F.
What is the InChIKey of ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate?
The InChIKey is QIXJWUAKTQLJOX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14ClF2N3O4S/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/h3-9,22H,2H2,1H3,(H,23,24)/b6-3+.
What are the key properties of ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate has a molecular weight of 441.84 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[(6-chloro-1H-indol-3-yl)sulfonylamino]-2,5-difluoro-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 135201212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).