N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide

C25H26N4OS — CID 31851387

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4OS/c1-29(2)18-12-10-17(11-13-18)21(22-16-27-23-9-5-4-7-19(22)23)15-28-24(30)20-8-6-14-26-25(20)31-3/h4-14,16,21,27H,15H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyUTADZKTYXOUZIG-NRFANRHFSA-N
MW430.58 g/mol
LogP4.91
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 31851387) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID31851387
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H26N4OS/c1-29(2)18-12-10-17(11-13-18)21(22-16-27-23-9-5-4-7-19(22)23)15-28-24(30)20-8-6-14-26-25(20)31-3/h4-14,16,21,27H,15H2,1-3H3,(H,28,30)/t21-/m0/s1
InChIKeyUTADZKTYXOUZIG-NRFANRHFSA-N
XLogP4.91
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 2118838
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 26918563
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 9464980
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 43004910
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 3461746
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-4-nitrobenzamide
CID 40943129
2-(4-acetamidophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41084156
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 31854198
2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide (CID 31851387) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is UTADZKTYXOUZIG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-29(2)18-12-10-17(11-13-18)21(22-16-27-23-9-5-4-7-19(22)23)15-28-24(30)20-8-6-14-26-25(20)31-3/h4-14,16,21,27H,15H2,1-3H3,(H,28,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 31851387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).