ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate

C18H15ClN2O4S — CID 102227929

IUPACethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccn1
InChIInChI=1S/C18H15ClN2O4S/c1-2-25-18(22)9-7-15-12-13-11-14(19)6-8-16(13)21(15)26(23,24)17-5-3-4-10-20-17/h3-12H,2H2,1H3/b9-7+
InChIKeyYNOQQKBKNXUIAS-VQHVLOKHSA-N
MW390.85 g/mol
LogP3.50
Rot. Bonds5

About ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate

ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate (PubChem CID 102227929) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate
PubChem CID102227929
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Nameethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccn1
InChIInChI=1S/C18H15ClN2O4S/c1-2-25-18(22)9-7-15-12-13-11-14(19)6-8-16(13)21(15)26(23,24)17-5-3-4-10-20-17/h3-12H,2H2,1H3/b9-7+
InChIKeyYNOQQKBKNXUIAS-VQHVLOKHSA-N
XLogP3.50
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)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-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate (CID 102227929) is ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccn1.
What is the InChIKey of ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate?
The InChIKey is YNOQQKBKNXUIAS-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-2-25-18(22)9-7-15-12-13-11-14(19)6-8-16(13)21(15)26(23,24)17-5-3-4-10-20-17/h3-12H,2H2,1H3/b9-7+.
What are the key properties of ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate?
ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate has a molecular weight of 390.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-chloro-1-pyridin-2-ylsulfonylindol-2-yl)prop-2-enoate is sourced from PubChem (CID 102227929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).