N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide

C14H21N3O2S — CID 119110562

IUPACN-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCc1cccc2[nH]ccc12
InChIInChI=1S/C14H21N3O2S/c1-2-20(18,19)17-9-4-8-15-11-12-5-3-6-14-13(12)7-10-16-14/h3,5-7,10,15-17H,2,4,8-9,11H2,1H3
InChIKeyCJXFYBNZHMKQIA-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.59
Rot. Bonds8

About N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide

N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide (PubChem CID 119110562) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide
PubChem CID119110562
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCc1cccc2[nH]ccc12
InChIInChI=1S/C14H21N3O2S/c1-2-20(18,19)17-9-4-8-15-11-12-5-3-6-14-13(12)7-10-16-14/h3,5-7,10,15-17H,2,4,8-9,11H2,1H3
InChIKeyCJXFYBNZHMKQIA-UHFFFAOYSA-N
XLogP1.59
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-4-ylmethylamino)ethanol
CID 53269747
N-(1H-indol-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 62999922
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116
2-(1H-indol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 17221038
N-(1H-indol-4-ylmethyl)-3-[(4-methoxyphenyl)methoxy]propan-1-amine
CID 119110696
N-(1H-indol-4-ylmethyl)-2-methylpropan-1-amine
CID 17221020
N-(1H-indol-4-ylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 63001392
3-(1H-indol-4-ylmethylamino)-N-propan-2-ylpropanamide
CID 112688766
N'-benzyl-N-(1H-indol-4-ylmethyl)-N'-methylethane-1,2-diamine
CID 119110220
1-[4-[(1H-indol-4-ylmethylamino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 119110268
N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 63002267
2-ethyl-N-(1H-indol-4-ylmethyl)-2-methylsulfanylbutan-1-amine
CID 103702107

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide?
The IUPAC name of N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide (CID 119110562) is N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide?
The canonical SMILES for N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide is CCS(=O)(=O)NCCCNCc1cccc2[nH]ccc12.
What is the InChIKey of N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide?
The InChIKey is CJXFYBNZHMKQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-20(18,19)17-9-4-8-15-11-12-5-3-6-14-13(12)7-10-16-14/h3,5-7,10,15-17H,2,4,8-9,11H2,1H3.
What are the key properties of N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide?
N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide is sourced from PubChem (CID 119110562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).