5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole

C21H22Cl2N2S — CID 19848911

IUPAC5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
SMILESClc1cc2[nH]cc(CCCCC3CC(c4cccs4)=CCN3)c2cc1Cl
InChIInChI=1S/C21H22Cl2N2S/c22-18-11-17-15(13-25-20(17)12-19(18)23)4-1-2-5-16-10-14(7-8-24-16)21-6-3-9-26-21/h3,6-7,9,11-13,16,24-25H,1-2,4-5,8,10H2
InChIKeyGGSGZZRVQNLAHP-UHFFFAOYSA-N
MW405.39 g/mol
LogP6.69
Rot. Bonds6

About 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole

5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole (PubChem CID 19848911) has the molecular formula C21H22Cl2N2S and a molecular weight of 405.39 g/mol. Its IUPAC name is 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole.

Molecular Properties

Compound Name5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
PubChem CID19848911
Molecular FormulaC21H22Cl2N2S
Molecular Weight405.39 g/mol
Exact Mass404.09
IUPAC Name5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
SMILESClc1cc2[nH]cc(CCCCC3CC(c4cccs4)=CCN3)c2cc1Cl
InChIInChI=1S/C21H22Cl2N2S/c22-18-11-17-15(13-25-20(17)12-19(18)23)4-1-2-5-16-10-14(7-8-24-16)21-6-3-9-26-21/h3,6-7,9,11-13,16,24-25H,1-2,4-5,8,10H2
InChIKeyGGSGZZRVQNLAHP-UHFFFAOYSA-N
XLogP6.69
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole with MolForge

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Related Compounds

3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-ol
CID 19848882
7-bromo-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 19848943
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole
CID 19848959
7-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 54353975
5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-6-carboxylic acid;hydrochloride
CID 67883034
[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412488
ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412498
ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412162
7-chloro-4-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 70484417
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689
2-(6-thiophen-2-yl-1H-indol-3-yl)ethanamine
CID 82293447
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

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
The IUPAC name of 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole (CID 19848911) is 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole.
What is the SMILES notation for 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
The canonical SMILES for 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole is Clc1cc2[nH]cc(CCCCC3CC(c4cccs4)=CCN3)c2cc1Cl.
What is the InChIKey of 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
The InChIKey is GGSGZZRVQNLAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2S/c22-18-11-17-15(13-25-20(17)12-19(18)23)4-1-2-5-16-10-14(7-8-24-16)21-6-3-9-26-21/h3,6-7,9,11-13,16,24-25H,1-2,4-5,8,10H2.
What are the key properties of 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole?
5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole has a molecular weight of 405.39 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole is sourced from PubChem (CID 19848911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).