7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole

C14H18BrNS — CID 117182552

IUPAC7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole
SMILESCCn1cc(CSC(C)C)c2cccc(Br)c21
InChIInChI=1S/C14H18BrNS/c1-4-16-8-11(9-17-10(2)3)12-6-5-7-13(15)14(12)16/h5-8,10H,4,9H2,1-3H3
InChIKeyOJDIMRPBRKLWRY-UHFFFAOYSA-N
MW312.28 g/mol
LogP5.07
Rot. Bonds4

About 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole

7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole (PubChem CID 117182552) has the molecular formula C14H18BrNS and a molecular weight of 312.28 g/mol. Its IUPAC name is 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole.

Molecular Properties

Compound Name7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole
PubChem CID117182552
Molecular FormulaC14H18BrNS
Molecular Weight312.28 g/mol
Exact Mass311.03
IUPAC Name7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole
SMILESCCn1cc(CSC(C)C)c2cccc(Br)c21
InChIInChI=1S/C14H18BrNS/c1-4-16-8-11(9-17-10(2)3)12-6-5-7-13(15)14(12)16/h5-8,10H,4,9H2,1-3H3
InChIKeyOJDIMRPBRKLWRY-UHFFFAOYSA-N
XLogP5.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-ethylindol-3-yl)propan-2-one
CID 117197654
7-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117182373
1-ethyl-3-(hydroxymethyl)indol-7-ol
CID 117182594
2,7-dibromo-1-ethyl-3-methylindole
CID 117127877
7-bromo-3-iodo-1-(2-methylpropyl)indole
CID 155906761
1-(7-bromo-1-methylindol-3-yl)propan-2-ol
CID 83675918
3-(7-bromo-1-ethylindol-3-yl)-4-(7-bromo-1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 137393230
4-(1,7-diethylindol-3-yl)butan-2-amine
CID 165438547
7-bromo-3-(ethoxymethyl)-1-propan-2-ylindole
CID 117182588
ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
CID 66738975
(7-chloro-1-ethylindol-3-yl)methanol
CID 83522863
2-(7-bromo-1-propan-2-ylindol-3-yl)ethanol
CID 117197647

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole?
The IUPAC name of 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole (CID 117182552) is 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole.
What is the SMILES notation for 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole?
The canonical SMILES for 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole is CCn1cc(CSC(C)C)c2cccc(Br)c21.
What is the InChIKey of 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole?
The InChIKey is OJDIMRPBRKLWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNS/c1-4-16-8-11(9-17-10(2)3)12-6-5-7-13(15)14(12)16/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole?
7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole has a molecular weight of 312.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-ethyl-3-(propan-2-ylsulfanylmethyl)indole is sourced from PubChem (CID 117182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).