N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide

C17H22N2OS — CID 3860366

IUPACN-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide
SMILESCC(C)(C)SCCNC(=O)C=Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2OS/c1-17(2,3)21-11-10-18-16(20)9-8-13-12-19-15-7-5-4-6-14(13)15/h4-9,12,19H,10-11H2,1-3H3,(H,18,20)
InChIKeyDXFAXKWRCDMBDZ-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.83
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide

N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 3860366) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide
PubChem CID3860366
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide
SMILESCC(C)(C)SCCNC(=O)C=Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2OS/c1-17(2,3)21-11-10-18-16(20)9-8-13-12-19-15-7-5-4-6-14(13)15/h4-9,12,19H,10-11H2,1-3H3,(H,18,20)
InChIKeyDXFAXKWRCDMBDZ-UHFFFAOYSA-N
XLogP3.83
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethenyl]prop-2-enamide
CID 54348960
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 73338848
(2E,4E)-N-(7-hydroxy-6-oxoheptyl)-5-(1H-indol-3-yl)penta-2,4-dienamide
CID 58248767
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 68534510
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 73338847
3-(1H-indol-3-yl)prop-2-enamide;propanoic acid
CID 174449864
(Z)-3-(1H-indol-3-yl)-2-(3-phenylprop-2-enoylamino)-N-propylprop-2-enamide
CID 155277964
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 122220626
(E)-N-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-enamide
CID 16878167

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide (CID 3860366) is N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide is CC(C)(C)SCCNC(=O)C=Cc1c[nH]c2ccccc12.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide?
The InChIKey is DXFAXKWRCDMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)21-11-10-18-16(20)9-8-13-12-19-15-7-5-4-6-14(13)15/h4-9,12,19H,10-11H2,1-3H3,(H,18,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide?
N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 302.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 3860366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).