N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide

C21H22N2OS — CID 142144401

IUPACN-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide
SMILESC=C(CSCCc1ccccc1)c1c[nH]c2cccc(C(=O)NC)c12
InChIInChI=1S/C21H22N2OS/c1-15(14-25-12-11-16-7-4-3-5-8-16)18-13-23-19-10-6-9-17(20(18)19)21(24)22-2/h3-10,13,23H,1,11-12,14H2,2H3,(H,22,24)
InChIKeyJAGVVVQWJSHEOV-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.52
Rot. Bonds7

About N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide

N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide (PubChem CID 142144401) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide
PubChem CID142144401
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC NameN-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide
SMILESC=C(CSCCc1ccccc1)c1c[nH]c2cccc(C(=O)NC)c12
InChIInChI=1S/C21H22N2OS/c1-15(14-25-12-11-16-7-4-3-5-8-16)18-13-23-19-10-6-9-17(20(18)19)21(24)22-2/h3-10,13,23H,1,11-12,14H2,2H3,(H,22,24)
InChIKeyJAGVVVQWJSHEOV-UHFFFAOYSA-N
XLogP4.52
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide 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 N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide?
The IUPAC name of N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide (CID 142144401) is N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide.
What is the SMILES notation for N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide?
The canonical SMILES for N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide is C=C(CSCCc1ccccc1)c1c[nH]c2cccc(C(=O)NC)c12.
What is the InChIKey of N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide?
The InChIKey is JAGVVVQWJSHEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-15(14-25-12-11-16-7-4-3-5-8-16)18-13-23-19-10-6-9-17(20(18)19)21(24)22-2/h3-10,13,23H,1,11-12,14H2,2H3,(H,22,24).
What are the key properties of N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide?
N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide has a molecular weight of 350.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(2-phenylethylsulfanyl)prop-1-en-2-yl]-1H-indole-4-carboxamide is sourced from PubChem (CID 142144401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).