N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide

C22H28N2OS — CID 51362129

IUPACN-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide
SMILESO=C(CCSCc1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2OS/c25-21(24-22-10-15-7-16(11-22)9-17(8-15)12-22)5-6-26-14-18-13-23-20-4-2-1-3-19(18)20/h1-4,13,15-17,23H,5-12,14H2,(H,24,25)
InChIKeyXRGWFTXULQFSST-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.88
Rot. Bonds6

About N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide

N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide (PubChem CID 51362129) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide
PubChem CID51362129
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC NameN-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide
SMILESO=C(CCSCc1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2OS/c25-21(24-22-10-15-7-16(11-22)9-17(8-15)12-22)5-6-26-14-18-13-23-20-4-2-1-3-19(18)20/h1-4,13,15-17,23H,5-12,14H2,(H,24,25)
InChIKeyXRGWFTXULQFSST-UHFFFAOYSA-N
XLogP4.88
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224
N-(1-adamantyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4204555
N-[(1S)-1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 7689156
N-[1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 4810855
N'-[2-(1H-indol-3-yl)acetyl]-3-methylsulfanylpropanehydrazide
CID 18164303
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502182
1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
CID 17089885
1-[3-(1H-indol-3-yl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450806
[2-(1-adamantyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 3908637
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
N-[2-(1H-indol-3-yl)ethyl]bicyclo[1.1.1]pentan-1-amine
CID 167072734
N-[1-(1H-indol-3-yl)propan-2-yl]bicyclo[1.1.1]pentan-1-amine
CID 138608964

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide?
The IUPAC name of N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide (CID 51362129) is N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide.
What is the SMILES notation for N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide?
The canonical SMILES for N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide is O=C(CCSCc1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide?
The InChIKey is XRGWFTXULQFSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c25-21(24-22-10-15-7-16(11-22)9-17(8-15)12-22)5-6-26-14-18-13-23-20-4-2-1-3-19(18)20/h1-4,13,15-17,23H,5-12,14H2,(H,24,25).
What are the key properties of N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide?
N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide has a molecular weight of 368.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(1H-indol-3-ylmethylsulfanyl)propanamide is sourced from PubChem (CID 51362129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).