5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole

C13H16BrNS — CID 117177401

IUPAC5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole
SMILESCSCc1cc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C13H16BrNS/c1-9(2)15-12(8-16-3)7-10-6-11(14)4-5-13(10)15/h4-7,9H,8H2,1-3H3
InChIKeyJITMVEMEDGAKHD-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.85
Rot. Bonds3

About 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole

5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole (PubChem CID 117177401) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole.

Molecular Properties

Compound Name5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole
PubChem CID117177401
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC Name5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole
SMILESCSCc1cc2cc(Br)ccc2n1C(C)C
InChIInChI=1S/C13H16BrNS/c1-9(2)15-12(8-16-3)7-10-6-11(14)4-5-13(10)15/h4-7,9H,8H2,1-3H3
InChIKeyJITMVEMEDGAKHD-UHFFFAOYSA-N
XLogP4.85
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-1-propan-2-ylindol-2-yl)propan-1-amine
CID 117121603
7-chloro-2-(methylsulfanylmethyl)-1-propan-2-ylindole
CID 117184313
1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 54920160
6-bromo-3-(methylsulfanylmethyl)-1-propan-2-ylindole
CID 117179121
(5-amino-1-propan-2-ylindol-2-yl)methanol
CID 117177413
3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
CID 117121644
2-[(dimethylamino)methyl]-1-propan-2-ylindol-5-amine
CID 117177120
(5-methoxy-1-propan-2-ylindol-2-yl)methanamine
CID 83860138
O-[(5-bromo-1-ethylindol-2-yl)methyl]hydroxylamine
CID 117195269
1-(5-fluoro-1-propan-2-ylindol-2-yl)propan-2-one
CID 117195257
2-(5-fluoro-1-propan-2-ylindol-2-yl)acetic acid
CID 83860165
7-bromo-2-(chloromethyl)-1-propan-2-ylquinolin-4-one
CID 175956211

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole?
The IUPAC name of 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole (CID 117177401) is 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole.
What is the SMILES notation for 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole?
The canonical SMILES for 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole is CSCc1cc2cc(Br)ccc2n1C(C)C.
What is the InChIKey of 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole?
The InChIKey is JITMVEMEDGAKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-9(2)15-12(8-16-3)7-10-6-11(14)4-5-13(10)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole?
5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole has a molecular weight of 298.25 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methylsulfanylmethyl)-1-propan-2-ylindole is sourced from PubChem (CID 117177401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).