5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

C27H34N2OS — CID 19710019

IUPAC5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
SMILESCCCCOc1cccc(Sc2ccc3[nH]cc(C4=CCN(CCCC)CC4)c3c2)c1
InChIInChI=1S/C27H34N2OS/c1-3-5-14-29-15-12-21(13-16-29)26-20-28-27-11-10-24(19-25(26)27)31-23-9-7-8-22(18-23)30-17-6-4-2/h7-12,18-20,28H,3-6,13-17H2,1-2H3
InChIKeyNOZOKDDCGMVBHH-UHFFFAOYSA-N
MW434.65 g/mol
LogP7.39
Rot. Bonds10

About 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole

5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole (PubChem CID 19710019) has the molecular formula C27H34N2OS and a molecular weight of 434.65 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole.

Molecular Properties

Compound Name5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
PubChem CID19710019
Molecular FormulaC27H34N2OS
Molecular Weight434.65 g/mol
Exact Mass434.24
IUPAC Name5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
SMILESCCCCOc1cccc(Sc2ccc3[nH]cc(C4=CCN(CCCC)CC4)c3c2)c1
InChIInChI=1S/C27H34N2OS/c1-3-5-14-29-15-12-21(13-16-29)26-20-28-27-11-10-24(19-25(26)27)31-23-9-7-8-22(18-23)30-17-6-4-2/h7-12,18-20,28H,3-6,13-17H2,1-2H3
InChIKeyNOZOKDDCGMVBHH-UHFFFAOYSA-N
XLogP7.39
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole with MolForge

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Related Compounds

acetic acid;5-(3-butan-2-yloxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;3-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-[4-(2-methylpropoxy)phenyl]sulfanyl-1H-indole
CID 159723576
5-methylsulfanyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3066252
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
5-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 10137867
3-[1-[3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole-5-carbonitrile
CID 10202848
6-methoxy-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 3055742
3-[2-[4-(4-butoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylsulfanylmethyl]-1H-indole
CID 57241611
(3-bromophenyl)-[3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;(2-bromophenyl)-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanone;hydrobromide
CID 162070748
5-methoxy-3-[1-[(1-propyltetrazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71940510
3-[1-(furan-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-methoxy-1H-indole
CID 141312275
[1-amino-3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-(3-heptoxyphenyl)methanone
CID 151304842
5-propan-2-yloxy-3-[1-[2-(1H-pyrazol-4-yl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-indole;hydrochloride
CID 67759105

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The IUPAC name of 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole (CID 19710019) is 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole.
What is the SMILES notation for 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The canonical SMILES for 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole is CCCCOc1cccc(Sc2ccc3[nH]cc(C4=CCN(CCCC)CC4)c3c2)c1.
What is the InChIKey of 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
The InChIKey is NOZOKDDCGMVBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2OS/c1-3-5-14-29-15-12-21(13-16-29)26-20-28-27-11-10-24(19-25(26)27)31-23-9-7-8-22(18-23)30-17-6-4-2/h7-12,18-20,28H,3-6,13-17H2,1-2H3.
What are the key properties of 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole?
5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole has a molecular weight of 434.65 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxyphenyl)sulfanyl-3-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole is sourced from PubChem (CID 19710019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).