4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole

C16H14BrNS — CID 91609343

IUPAC4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole
SMILESCCc1ccccc1Sc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C16H14BrNS/c1-2-11-6-3-4-9-14(11)19-15-10-18-13-8-5-7-12(17)16(13)15/h3-10,18H,2H2,1H3
InChIKeyZEAKLXQYDINJNB-UHFFFAOYSA-N
MW332.27 g/mol
LogP5.64
Rot. Bonds3

About 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole

4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole (PubChem CID 91609343) has the molecular formula C16H14BrNS and a molecular weight of 332.27 g/mol. Its IUPAC name is 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole.

Molecular Properties

Compound Name4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole
PubChem CID91609343
Molecular FormulaC16H14BrNS
Molecular Weight332.27 g/mol
Exact Mass331.00
IUPAC Name4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole
SMILESCCc1ccccc1Sc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C16H14BrNS/c1-2-11-6-3-4-9-14(11)19-15-10-18-13-8-5-7-12(17)16(13)15/h3-10,18H,2H2,1H3
InChIKeyZEAKLXQYDINJNB-UHFFFAOYSA-N
XLogP5.64
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole?
The IUPAC name of 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole (CID 91609343) is 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole.
What is the SMILES notation for 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole?
The canonical SMILES for 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole is CCc1ccccc1Sc1c[nH]c2cccc(Br)c12.
What is the InChIKey of 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole?
The InChIKey is ZEAKLXQYDINJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNS/c1-2-11-6-3-4-9-14(11)19-15-10-18-13-8-5-7-12(17)16(13)15/h3-10,18H,2H2,1H3.
What are the key properties of 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole?
4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole has a molecular weight of 332.27 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-ethylphenyl)sulfanyl-1H-indole is sourced from PubChem (CID 91609343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).