5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole

C18H26BrNOS — CID 166911366

IUPAC5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole
SMILESCC(C)S(=O)CCn1cc(CC(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C18H26BrNOS/c1-13(2)22(21)9-8-20-12-14(11-18(3,4)5)16-10-15(19)6-7-17(16)20/h6-7,10,12-13H,8-9,11H2,1-5H3
InChIKeyHGROBGZBBSLCMC-UHFFFAOYSA-N
MW384.38 g/mol
LogP5.15
Rot. Bonds5

About 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole

5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole (PubChem CID 166911366) has the molecular formula C18H26BrNOS and a molecular weight of 384.38 g/mol. Its IUPAC name is 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole.

Molecular Properties

Compound Name5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole
PubChem CID166911366
Molecular FormulaC18H26BrNOS
Molecular Weight384.38 g/mol
Exact Mass383.09
IUPAC Name5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole
SMILESCC(C)S(=O)CCn1cc(CC(C)(C)C)c2cc(Br)ccc21
InChIInChI=1S/C18H26BrNOS/c1-13(2)22(21)9-8-20-12-14(11-18(3,4)5)16-10-15(19)6-7-17(16)20/h6-7,10,12-13H,8-9,11H2,1-5H3
InChIKeyHGROBGZBBSLCMC-UHFFFAOYSA-N
XLogP5.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole?
The IUPAC name of 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole (CID 166911366) is 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole.
What is the SMILES notation for 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole?
The canonical SMILES for 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole is CC(C)S(=O)CCn1cc(CC(C)(C)C)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole?
The InChIKey is HGROBGZBBSLCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNOS/c1-13(2)22(21)9-8-20-12-14(11-18(3,4)5)16-10-15(19)6-7-17(16)20/h6-7,10,12-13H,8-9,11H2,1-5H3.
What are the key properties of 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole?
5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole has a molecular weight of 384.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole is sourced from PubChem (CID 166911366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).