ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate

C19H17NO4S — CID 70093703

IUPACethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO4S/c1-2-24-19(21)12-11-15-7-6-10-18-17(15)13-14-20(18)25(22,23)16-8-4-3-5-9-16/h3-14H,2H2,1H3
InChIKeyQVLKYMQWVXPPQU-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.45
Rot. Bonds5

About ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate

ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate (PubChem CID 70093703) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate
PubChem CID70093703
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nameethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO4S/c1-2-24-19(21)12-11-15-7-6-10-18-17(15)13-14-20(18)25(22,23)16-8-4-3-5-9-16/h3-14H,2H2,1H3
InChIKeyQVLKYMQWVXPPQU-UHFFFAOYSA-N
XLogP3.45
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-(benzenesulfonyl)indol-4-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 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate (CID 70093703) is ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate is CCOC(=O)C=Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate?
The InChIKey is QVLKYMQWVXPPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-24-19(21)12-11-15-7-6-10-18-17(15)13-14-20(18)25(22,23)16-8-4-3-5-9-16/h3-14H,2H2,1H3.
What are the key properties of ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate?
ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate has a molecular weight of 355.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(benzenesulfonyl)indol-4-yl]prop-2-enoate is sourced from PubChem (CID 70093703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).