2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide

C19H33N3O2S2 — CID 91578636

IUPAC2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide
SMILESCCS(=O)(=O)NCCCCCS.CN(C)CCc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C7H17NO2S2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12;1-2-12(9,10)8-6-4-3-5-7-11/h3-6,9,13H,7-8H2,1-2H3;8,11H,2-7H2,1H3
InChIKeyZHEJJAZZPRWVSS-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.30
Rot. Bonds10

About 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide

2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide (PubChem CID 91578636) has the molecular formula C19H33N3O2S2 and a molecular weight of 399.63 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide
PubChem CID91578636
Molecular FormulaC19H33N3O2S2
Molecular Weight399.63 g/mol
Exact Mass399.20
IUPAC Name2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide
SMILESCCS(=O)(=O)NCCCCCS.CN(C)CCc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C7H17NO2S2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12;1-2-12(9,10)8-6-4-3-5-7-11/h3-6,9,13H,7-8H2,1-2H3;8,11H,2-7H2,1H3
InChIKeyZHEJJAZZPRWVSS-UHFFFAOYSA-N
XLogP3.30
TPSA65.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)-N,N-dimethylethanamine;2,2,4,4-tetramethylcyclobutane-1,3-diol
CID 175320113
N-[3-(1H-indol-3-yl)propyl]-N-[4-(methylamino)butyl]methanesulfonamide
CID 147377568
1-[2-(1H-indol-3-yl)ethyl]-1-methyl-3-propylurea
CID 110749017
N-[2-(1H-indol-3-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]acetamide
CID 113056159
N'-[2-(1H-indol-3-yl)ethylsulfamoyl]ethane-1,2-diamine
CID 84760927
N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide
CID 119110562
1-[2-(dimethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 8669325
2-ethyl-N-[2-[2-(1H-indol-3-yl)ethyl-methylsulfonylamino]ethyl]butanamide
CID 113067812
N'-butyl-N-[2-(1H-indol-3-yl)ethyl]-N'-methyloxamide
CID 108528550
6-N-[2-(dimethylamino)ethyl]-2-N-[2-(1H-indol-3-yl)ethyl]pyridine-2,6-dicarboxamide
CID 109096308
2-[3-(dimethylamino)propylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 108995075
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide?
The IUPAC name of 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide (CID 91578636) is 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide.
What is the SMILES notation for 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide?
The canonical SMILES for 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide is CCS(=O)(=O)NCCCCCS.CN(C)CCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide?
The InChIKey is ZHEJJAZZPRWVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C7H17NO2S2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12;1-2-12(9,10)8-6-4-3-5-7-11/h3-6,9,13H,7-8H2,1-2H3;8,11H,2-7H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide?
2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide has a molecular weight of 399.63 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N,N-dimethylethanamine;N-(5-sulfanylpentyl)ethanesulfonamide is sourced from PubChem (CID 91578636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).