N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide

C18H25N3O2S — CID 51101765

IUPACN-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1ccc2c(ccn2CC)c1
InChIInChI=1S/C18H25N3O2S/c1-4-17(22)20-15(9-11-24-3)18(23)19-14-6-7-16-13(12-14)8-10-21(16)5-2/h6-8,10,12,15H,4-5,9,11H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyVGWANIOOJWBUDJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.25
Rot. Bonds8

About N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide

N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide (PubChem CID 51101765) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound NameN-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
PubChem CID51101765
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)NC(CCSC)C(=O)Nc1ccc2c(ccn2CC)c1
InChIInChI=1S/C18H25N3O2S/c1-4-17(22)20-15(9-11-24-3)18(23)19-14-6-7-16-13(12-14)8-10-21(16)5-2/h6-8,10,12,15H,4-5,9,11H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyVGWANIOOJWBUDJ-UHFFFAOYSA-N
XLogP3.25
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-(1-propylindol-5-yl)butanamide;dihydrochloride
CID 119865579
2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide
CID 52510426
2-[5-[(2-methyl-3-methylsulfanylpropanoyl)amino]indol-1-yl]acetic acid
CID 119235489
2-methylsulfanyl-N-(1-propylindol-5-yl)acetamide
CID 49498410
4-methylsulfanyl-2-(propanoylamino)-N-quinolin-3-ylbutanamide
CID 60523118
(2R)-2-(2-ethoxyethoxy)-N-(1-ethylindol-5-yl)propanamide
CID 94389998
(2S)-2-amino-N-[1-[2-(methylamino)-2-oxoethyl]indol-6-yl]-4-methylsulfanylbutanamide
CID 119312283
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
N-[4-(2-chlorophenoxy)phenyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 60523590
(2S)-2-acetamido-N-(2-methyl-1-benzofuran-5-yl)-4-methylsulfanylbutanamide
CID 131940697
N-(1-ethylindol-5-yl)-2-thiophen-2-ylacetamide
CID 47083789

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
The IUPAC name of N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide (CID 51101765) is N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide.
What is the SMILES notation for N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
The canonical SMILES for N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide is CCC(=O)NC(CCSC)C(=O)Nc1ccc2c(ccn2CC)c1.
What is the InChIKey of N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
The InChIKey is VGWANIOOJWBUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-17(22)20-15(9-11-24-3)18(23)19-14-6-7-16-13(12-14)8-10-21(16)5-2/h6-8,10,12,15H,4-5,9,11H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide?
N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide has a molecular weight of 347.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylindol-5-yl)-4-methylsulfanyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 51101765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).