N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine

C14H17ClN2S — CID 106425605

IUPACN-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C14H17ClN2S/c1-2-6-18-7-5-16-9-11-10-17-14-8-12(15)3-4-13(11)14/h2-4,8,10,16-17H,1,5-7,9H2
InChIKeyCGDUHBXGYQFZCK-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.83
Rot. Bonds7

About N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 106425605) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID106425605
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC NameN-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C14H17ClN2S/c1-2-6-18-7-5-16-9-11-10-17-14-8-12(15)3-4-13(11)14/h2-4,8,10,16-17H,1,5-7,9H2
InChIKeyCGDUHBXGYQFZCK-UHFFFAOYSA-N
XLogP3.83
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-1H-indol-3-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487350
N-[(6-chloro-1H-indol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 78974959
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
2-[(6-chloro-1H-indol-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335391
N-[(6-chloro-1H-indol-3-yl)methyl]-2-thiophen-2-ylethanamine
CID 78968564
3-[(6-chloro-1H-indol-3-yl)methylamino]-2-methylpropan-1-ol
CID 78971605
N-[(6-chloro-1H-indol-3-yl)methyl]-2-methoxypropan-1-amine
CID 102695801
N-[(6-chloro-1H-indol-3-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 78968570
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylpentan-3-amine
CID 106328237
N-[(6-chloro-1H-indol-3-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940997

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine (CID 106425605) is N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is CGDUHBXGYQFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-2-6-18-7-5-16-9-11-10-17-14-8-12(15)3-4-13(11)14/h2-4,8,10,16-17H,1,5-7,9H2.
What are the key properties of N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 280.82 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-indol-3-yl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 106425605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).