5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole

C20H21ClN2S2 — CID 57090022

IUPAC5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole
SMILESClc1ccc2[nH]cc(CSCCN3CC=C(c4cccs4)CC3)c2c1
InChIInChI=1S/C20H21ClN2S2/c21-17-3-4-19-18(12-17)16(13-22-19)14-24-11-9-23-7-5-15(6-8-23)20-2-1-10-25-20/h1-5,10,12-13,22H,6-9,11,14H2
InChIKeyOXNNGDQYYZJOPE-UHFFFAOYSA-N
MW388.99 g/mol
LogP5.91
Rot. Bonds6

About 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole

5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole (PubChem CID 57090022) has the molecular formula C20H21ClN2S2 and a molecular weight of 388.99 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole
PubChem CID57090022
Molecular FormulaC20H21ClN2S2
Molecular Weight388.99 g/mol
Exact Mass388.08
IUPAC Name5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole
SMILESClc1ccc2[nH]cc(CSCCN3CC=C(c4cccs4)CC3)c2c1
InChIInChI=1S/C20H21ClN2S2/c21-17-3-4-19-18(12-17)16(13-22-19)14-24-11-9-23-7-5-15(6-8-23)20-2-1-10-25-20/h1-5,10,12-13,22H,6-9,11,14H2
InChIKeyOXNNGDQYYZJOPE-UHFFFAOYSA-N
XLogP5.91
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.99
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
CID 57168776
3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole
CID 57241611
6-[(5-chloro-1H-indol-3-yl)methyl]-2-thiophen-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910354
5-chloro-3-(ethylsulfanylmethyl)-1H-indole
CID 57132711
1-benzyl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 59628497
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole
CID 19848959
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
3-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 57020416
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
4-(5,6-dimethyl-1H-indol-3-yl)-1-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 13327020
methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
CID 67883073
2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine
CID 10198700

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole?
The IUPAC name of 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole (CID 57090022) is 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole.
What is the SMILES notation for 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole?
The canonical SMILES for 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole is Clc1ccc2[nH]cc(CSCCN3CC=C(c4cccs4)CC3)c2c1.
What is the InChIKey of 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole?
The InChIKey is OXNNGDQYYZJOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2S2/c21-17-3-4-19-18(12-17)16(13-22-19)14-24-11-9-23-7-5-15(6-8-23)20-2-1-10-25-20/h1-5,10,12-13,22H,6-9,11,14H2.
What are the key properties of 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole?
5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole has a molecular weight of 388.99 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole is sourced from PubChem (CID 57090022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).