5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene

C22H28BrNOS — CID 143239468

IUPAC5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene
SMILESCC(C)(C)OCCCc1c[nH]c2ccc(Br)cc12.CSc1ccccc1
InChIInChI=1S/C15H20BrNO.C7H8S/c1-15(2,3)18-8-4-5-11-10-17-14-7-6-12(16)9-13(11)14;1-8-7-5-3-2-4-6-7/h6-7,9-10,17H,4-5,8H2,1-3H3;2-6H,1H3
InChIKeyKQOHLSKRYSTSNE-UHFFFAOYSA-N
MW434.44 g/mol
LogP7.09
Rot. Bonds5

About 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene

5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene (PubChem CID 143239468) has the molecular formula C22H28BrNOS and a molecular weight of 434.44 g/mol. Its IUPAC name is 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene.

Molecular Properties

Compound Name5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene
PubChem CID143239468
Molecular FormulaC22H28BrNOS
Molecular Weight434.44 g/mol
Exact Mass433.11
IUPAC Name5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene
SMILESCC(C)(C)OCCCc1c[nH]c2ccc(Br)cc12.CSc1ccccc1
InChIInChI=1S/C15H20BrNO.C7H8S/c1-15(2,3)18-8-4-5-11-10-17-14-7-6-12(16)9-13(11)14;1-8-7-5-3-2-4-6-7/h6-7,9-10,17H,4-5,8H2,1-3H3;2-6H,1H3
InChIKeyKQOHLSKRYSTSNE-UHFFFAOYSA-N
XLogP7.09
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-1H-indol-3-yl)ethanamine;methane
CID 139467696
2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine oxide
CID 53493869
6-bromo-3-ethyl-1H-quinolin-4-one
CID 123462325
3-[3-[tert-butyl(diphenyl)-λ4-sulfanyl]oxypropyl]-1H-indole-5-carbonitrile
CID 163968729
3-(3-methoxypropyl)-5-methyl-1H-indole
CID 66596207
5-bromo-3-(chloromethyl)-1H-indole
CID 66854082
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
O-[3-(1H-indol-3-yl)propyl] methylsulfanylmethanethioate
CID 66552374
ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450
3-(4,4-dimethylpentyl)-1H-indole
CID 58756842
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine
CID 172624961

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene?
The IUPAC name of 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene (CID 143239468) is 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene.
What is the SMILES notation for 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene?
The canonical SMILES for 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene is CC(C)(C)OCCCc1c[nH]c2ccc(Br)cc12.CSc1ccccc1.
What is the InChIKey of 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene?
The InChIKey is KQOHLSKRYSTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO.C7H8S/c1-15(2,3)18-8-4-5-11-10-17-14-7-6-12(16)9-13(11)14;1-8-7-5-3-2-4-6-7/h6-7,9-10,17H,4-5,8H2,1-3H3;2-6H,1H3.
What are the key properties of 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene?
5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene has a molecular weight of 434.44 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-[(2-methylpropan-2-yl)oxy]propyl]-1H-indole;methylsulfanylbenzene is sourced from PubChem (CID 143239468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).