5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole

C14H17BrN2S — CID 19936616

IUPAC5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole
SMILESCN1CCC(Sc2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C14H17BrN2S/c1-17-6-4-11(5-7-17)18-14-9-16-13-3-2-10(15)8-12(13)14/h2-3,8-9,11,16H,4-7H2,1H3
InChIKeyHXHSYYLJDQNAPG-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.12
Rot. Bonds2

About 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole

5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole (PubChem CID 19936616) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole.

Molecular Properties

Compound Name5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole
PubChem CID19936616
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole
SMILESCN1CCC(Sc2c[nH]c3ccc(Br)cc23)CC1
InChIInChI=1S/C14H17BrN2S/c1-17-6-4-11(5-7-17)18-14-9-16-13-3-2-10(15)8-12(13)14/h2-3,8-9,11,16H,4-7H2,1H3
InChIKeyHXHSYYLJDQNAPG-UHFFFAOYSA-N
XLogP4.12
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole?
The IUPAC name of 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole (CID 19936616) is 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole.
What is the SMILES notation for 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole?
The canonical SMILES for 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole is CN1CCC(Sc2c[nH]c3ccc(Br)cc23)CC1.
What is the InChIKey of 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole?
The InChIKey is HXHSYYLJDQNAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-17-6-4-11(5-7-17)18-14-9-16-13-3-2-10(15)8-12(13)14/h2-3,8-9,11,16H,4-7H2,1H3.
What are the key properties of 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole?
5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole has a molecular weight of 325.28 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-methylpiperidin-4-yl)sulfanyl-1H-indole is sourced from PubChem (CID 19936616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).