ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate

C24H23N3O5S — CID 20646413

IUPACethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILES[C-]#[N+]/C(=C/c1cn(CC(=O)OCC)c2ccccc12)C(=O)c1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C24H23N3O5S/c1-4-32-23(28)16-27-15-18(20-8-6-7-9-22(20)27)14-21(25-3)24(29)17-10-12-19(13-11-17)26-33(30,31)5-2/h6-15,26H,4-5,16H2,1-2H3/b21-14+
InChIKeyUELWFPVRPBOFIS-KGENOOAVSA-N
MW465.53 g/mol
LogP4.11
Rot. Bonds9

About ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate

ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate (PubChem CID 20646413) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate
PubChem CID20646413
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Nameethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate
SMILES[C-]#[N+]/C(=C/c1cn(CC(=O)OCC)c2ccccc12)C(=O)c1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C24H23N3O5S/c1-4-32-23(28)16-27-15-18(20-8-6-7-9-22(20)27)14-21(25-3)24(29)17-10-12-19(13-11-17)26-33(30,31)5-2/h6-15,26H,4-5,16H2,1-2H3/b21-14+
InChIKeyUELWFPVRPBOFIS-KGENOOAVSA-N
XLogP4.11
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate (CID 20646413) is ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate is [C-]#[N+]/C(=C/c1cn(CC(=O)OCC)c2ccccc12)C(=O)c1ccc(NS(=O)(=O)CC)cc1.
What is the InChIKey of ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
The InChIKey is UELWFPVRPBOFIS-KGENOOAVSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-4-32-23(28)16-27-15-18(20-8-6-7-9-22(20)27)14-21(25-3)24(29)17-10-12-19(13-11-17)26-33(30,31)5-2/h6-15,26H,4-5,16H2,1-2H3/b21-14+.
What are the key properties of ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate?
ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate has a molecular weight of 465.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-3-[4-(ethylsulfonylamino)phenyl]-2-isocyano-3-oxoprop-1-enyl]indol-1-yl]acetate is sourced from PubChem (CID 20646413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).