2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol

C15H18N2S — CID 116997247

IUPAC2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
SMILESSCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C15H18N2S/c18-10-9-17-7-5-12(6-8-17)14-11-16-15-4-2-1-3-13(14)15/h1-5,11,16,18H,6-10H2
InChIKeyNNTGUKUCLYSWDR-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.19
Rot. Bonds3

About 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol

2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol (PubChem CID 116997247) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
PubChem CID116997247
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
SMILESSCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C15H18N2S/c18-10-9-17-7-5-12(6-8-17)14-11-16-15-4-2-1-3-13(14)15/h1-5,11,16,18H,6-10H2
InChIKeyNNTGUKUCLYSWDR-UHFFFAOYSA-N
XLogP3.19
TPSA19.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanamine
CID 116997248
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-2-amine
CID 116997235
5-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2-oxazole
CID 71942846
2-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 44535079
3-[1-[2-(5-fluoro-1-benzofuran-3-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 11164277
5-chloro-4-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]thiadiazole
CID 39975216
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
3-[3-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 14580039
3-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-methyl-1,9a-dihydropyrido[1,2-a]pyrimidin-4-one
CID 11538269
6-[2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 11710902
5-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 71943011
3-[4-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-6,7-dimethoxyquinazolin-4-one
CID 11305667

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
The IUPAC name of 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol (CID 116997247) is 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
The canonical SMILES for 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol is SCCN1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
The InChIKey is NNTGUKUCLYSWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c18-10-9-17-7-5-12(6-8-17)14-11-16-15-4-2-1-3-13(14)15/h1-5,11,16,18H,6-10H2.
What are the key properties of 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol?
2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol has a molecular weight of 258.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol is sourced from PubChem (CID 116997247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).