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

C26H32N2OS — CID 57241611

IUPAC3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole
SMILESCCCCOc1ccc(C2=CCN(CCSCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C26H32N2OS/c1-2-3-17-29-24-10-8-21(9-11-24)22-12-14-28(15-13-22)16-18-30-20-23-19-27-26-7-5-4-6-25(23)26/h4-12,19,27H,2-3,13-18,20H2,1H3
InChIKeyDOGZAKGAMVHDSO-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.37
Rot. Bonds10

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

3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole (PubChem CID 57241611) has the molecular formula C26H32N2OS and a molecular weight of 420.62 g/mol. Its IUPAC name is 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole
PubChem CID57241611
Molecular FormulaC26H32N2OS
Molecular Weight420.62 g/mol
Exact Mass420.22
IUPAC Name3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole
SMILESCCCCOc1ccc(C2=CCN(CCSCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C26H32N2OS/c1-2-3-17-29-24-10-8-21(9-11-24)22-12-14-28(15-13-22)16-18-30-20-23-19-27-26-7-5-4-6-25(23)26/h4-12,19,27H,2-3,13-18,20H2,1H3
InChIKeyDOGZAKGAMVHDSO-UHFFFAOYSA-N
XLogP6.37
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.37
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-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-indole;hydrochloride
CID 10089396
methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
CID 67883073
3-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole;hydrochloride
CID 10386307
3-[2-[4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole-5-carboxamide
CID 57168776
5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 19710019
5-chloro-3-[2-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole
CID 57090022
1-[2-(4-fluorophenoxy)ethyl]-4-(4-phenoxyphenyl)-3,6-dihydro-2H-pyridine
CID 18794477
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
2-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanethiol
CID 116997247
1-[2-(4-butoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 70077325
5-fluoro-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole;hydrochloride
CID 10475148
4-(4-chlorophenyl)-1-hexyl-3,6-dihydro-2H-pyridine
CID 3775071

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole?
The IUPAC name of 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole (CID 57241611) is 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole is CCCCOc1ccc(C2=CCN(CCSCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole?
The InChIKey is DOGZAKGAMVHDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2OS/c1-2-3-17-29-24-10-8-21(9-11-24)22-12-14-28(15-13-22)16-18-30-20-23-19-27-26-7-5-4-6-25(23)26/h4-12,19,27H,2-3,13-18,20H2,1H3.
What are the key properties of 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole?
3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole has a molecular weight of 420.62 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole is sourced from PubChem (CID 57241611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).