amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate

C17H14N2O4S — CID 67562890

IUPACamino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(S(=O)(=O)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C17H14N2O4S/c18-23-17(20)9-7-12-6-8-14-15(10-12)19-11-16(14)24(21,22)13-4-2-1-3-5-13/h1-11,19H,18H2/b9-7+
InChIKeyOUSKEINTSSENCK-VQHVLOKHSA-N
MW342.38 g/mol
LogP2.43
Rot. Bonds4

About amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate

amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate (PubChem CID 67562890) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameamino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate
PubChem CID67562890
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Nameamino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate
SMILESNOC(=O)/C=C/c1ccc2c(S(=O)(=O)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C17H14N2O4S/c18-23-17(20)9-7-12-6-8-14-15(10-12)19-11-16(14)24(21,22)13-4-2-1-3-5-13/h1-11,19H,18H2/b9-7+
InChIKeyOUSKEINTSSENCK-VQHVLOKHSA-N
XLogP2.43
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-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 amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate?
The IUPAC name of amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate (CID 67562890) is amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate.
What is the SMILES notation for amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate?
The canonical SMILES for amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate is NOC(=O)/C=C/c1ccc2c(S(=O)(=O)c3ccccc3)c[nH]c2c1.
What is the InChIKey of amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate?
The InChIKey is OUSKEINTSSENCK-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14N2O4S/c18-23-17(20)9-7-12-6-8-14-15(10-12)19-11-16(14)24(21,22)13-4-2-1-3-5-13/h1-11,19H,18H2/b9-7+.
What are the key properties of amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate?
amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate has a molecular weight of 342.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-[3-(benzenesulfonyl)-1H-indol-6-yl]prop-2-enoate is sourced from PubChem (CID 67562890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).