N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide

C18H22N4O2S — CID 87927347

IUPACN-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide
SMILESCCC(C(=O)NC(CSC)C(=O)NCC#N)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N4O2S/c1-3-12(14-10-21-15-7-5-4-6-13(14)15)17(23)22-16(11-25-2)18(24)20-9-8-19/h4-7,10,12,16,21H,3,9,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyWVYBJDAJOBWRRU-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.15
Rot. Bonds8

About N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide

N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide (PubChem CID 87927347) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide
PubChem CID87927347
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide
SMILESCCC(C(=O)NC(CSC)C(=O)NCC#N)c1c[nH]c2ccccc12
InChIInChI=1S/C18H22N4O2S/c1-3-12(14-10-21-15-7-5-4-6-13(14)15)17(23)22-16(11-25-2)18(24)20-9-8-19/h4-7,10,12,16,21H,3,9,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyWVYBJDAJOBWRRU-UHFFFAOYSA-N
XLogP2.15
TPSA97.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
CID 10340528
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864
3-(1H-indol-3-yl)pentanoic acid
CID 12616752
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
2-(1H-indol-3-yl)butanedioic acid
CID 588708
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide (CID 87927347) is N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide is CCC(C(=O)NC(CSC)C(=O)NCC#N)c1c[nH]c2ccccc12.
What is the InChIKey of N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide?
The InChIKey is WVYBJDAJOBWRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-12(14-10-21-15-7-5-4-6-13(14)15)17(23)22-16(11-25-2)18(24)20-9-8-19/h4-7,10,12,16,21H,3,9,11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide?
N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide has a molecular weight of 358.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]-2-(1H-indol-3-yl)butanamide is sourced from PubChem (CID 87927347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).