N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide

C18H20N2OS — CID 38997374

IUPACN-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@H](c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H20N2OS/c1-3-7-17(21)20(2)18(16-10-6-11-22-16)14-12-19-15-9-5-4-8-13(14)15/h4-6,8-12,18-19H,3,7H2,1-2H3/t18-/m0/s1
InChIKeyCEYFLFHOHMMVEJ-SFHVURJKSA-N
MW312.44 g/mol
LogP4.58
Rot. Bonds5

About N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide

N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide (PubChem CID 38997374) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
PubChem CID38997374
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC NameN-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@H](c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H20N2OS/c1-3-7-17(21)20(2)18(16-10-6-11-22-16)14-12-19-15-9-5-4-8-13(14)15/h4-6,8-12,18-19H,3,7H2,1-2H3/t18-/m0/s1
InChIKeyCEYFLFHOHMMVEJ-SFHVURJKSA-N
XLogP4.58
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide
CID 43843126
N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylpentanamide
CID 45148699
2-(4-ethylphenoxy)-N-[1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylacetamide
CID 20895193
2-(4-chlorophenoxy)-N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylacetamide
CID 26821155
4-fluoro-N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbenzamide
CID 26821151
N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenoxy)acetamide
CID 26821173
N-[(R)-1H-indol-3-yl(phenyl)methyl]-N-methylpentanamide
CID 26741856
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645734
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl]-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]azanium
CID 8645699
1-[1-(4-fluorophenyl)ethyl]-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-1-methylurea
CID 55472337

Frequently Asked Questions

What is the IUPAC name of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide?
The IUPAC name of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide (CID 38997374) is N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide.
What is the SMILES notation for N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide?
The canonical SMILES for N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide is CCCC(=O)N(C)[C@H](c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide?
The InChIKey is CEYFLFHOHMMVEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-7-17(21)20(2)18(16-10-6-11-22-16)14-12-19-15-9-5-4-8-13(14)15/h4-6,8-12,18-19H,3,7H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide?
N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide has a molecular weight of 312.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-1H-indol-3-yl(thiophen-2-yl)methyl]-N-methylbutanamide is sourced from PubChem (CID 38997374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).