2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide

C13H18ClN3O2S — CID 106334546

IUPAC2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-2-16-20(18,19)8-7-15-9-12-13(14)10-5-3-4-6-11(10)17-12/h3-6,15-17H,2,7-9H2,1H3
InChIKeyMIIAZBZBFBIHNP-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.85
Rot. Bonds7

About 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide

2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide (PubChem CID 106334546) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide
PubChem CID106334546
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNCc1[nH]c2ccccc2c1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-2-16-20(18,19)8-7-15-9-12-13(14)10-5-3-4-6-11(10)17-12/h3-6,15-17H,2,7-9H2,1H3
InChIKeyMIIAZBZBFBIHNP-UHFFFAOYSA-N
XLogP1.85
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.85
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

N-[(3-chloro-1H-indol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 64681357
N-[(3-chloro-1H-indol-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040713
N-[(3-chloro-1H-indol-2-yl)methyl]pent-4-yn-1-amine
CID 114159971
N-[(3-chloro-1H-indol-2-yl)methyl]-2,2-difluoroethanamine
CID 115406062
2-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethoxy]acetamide
CID 106235822
N-[(3-chloro-1H-indol-2-yl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 113463718
N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104325
tert-butyl N-[2-[(3-chloro-1H-indol-2-yl)methylamino]ethyl]-N-methylcarbamate
CID 107245125
N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106394904
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide
CID 104589776
1-[[(3-chloro-1H-indol-2-yl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 83107760
2-[(3-chloro-1H-indol-2-yl)methylamino]-2-methylbutan-1-ol
CID 64550785

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide (CID 106334546) is 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNCc1[nH]c2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide?
The InChIKey is MIIAZBZBFBIHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-2-16-20(18,19)8-7-15-9-12-13(14)10-5-3-4-6-11(10)17-12/h3-6,15-17H,2,7-9H2,1H3.
What are the key properties of 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide?
2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide has a molecular weight of 315.83 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1H-indol-2-yl)methylamino]-N-ethylethanesulfonamide is sourced from PubChem (CID 106334546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).