ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate

C12H12BrNO2S — CID 172609088

IUPACethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1cc2cc[nH]c2cc1Br
InChIInChI=1S/C12H12BrNO2S/c1-2-16-12(15)7-17-11-5-8-3-4-14-10(8)6-9(11)13/h3-6,14H,2,7H2,1H3
InChIKeyUVVCTQIJMSQZPG-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate

ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate (PubChem CID 172609088) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate
PubChem CID172609088
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Nameethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1cc2cc[nH]c2cc1Br
InChIInChI=1S/C12H12BrNO2S/c1-2-16-12(15)7-17-11-5-8-3-4-14-10(8)6-9(11)13/h3-6,14H,2,7H2,1H3
InChIKeyUVVCTQIJMSQZPG-UHFFFAOYSA-N
XLogP3.59
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
CID 171225204
ethyl 3-(1H-indol-5-yl)propanoate
CID 73357468
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
CID 59732666
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate
CID 143475478
CID 171642087
CID 171642087
ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate
CID 171241453
ethyl 6-pentan-2-yl-1H-indole-5-carboxylate
CID 135224226
methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride
CID 171241467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate (CID 172609088) is ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate is CCOC(=O)CSc1cc2cc[nH]c2cc1Br.
What is the InChIKey of ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate?
The InChIKey is UVVCTQIJMSQZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-2-16-12(15)7-17-11-5-8-3-4-14-10(8)6-9(11)13/h3-6,14H,2,7H2,1H3.
What are the key properties of ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate?
ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate has a molecular weight of 314.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 172609088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).