3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole

C18H18FNO2S — CID 91498641

IUPAC3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole
SMILESCCc1cc(OC)c(OC)cc1Sc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C18H18FNO2S/c1-4-11-7-15(21-2)16(22-3)9-17(11)23-18-10-20-14-8-12(19)5-6-13(14)18/h5-10,20H,4H2,1-3H3
InChIKeyGNTGWHJDCIZWHF-UHFFFAOYSA-N
MW331.41 g/mol
LogP5.04
Rot. Bonds5

About 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole

3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole (PubChem CID 91498641) has the molecular formula C18H18FNO2S and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole
PubChem CID91498641
Molecular FormulaC18H18FNO2S
Molecular Weight331.41 g/mol
Exact Mass331.10
IUPAC Name3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole
SMILESCCc1cc(OC)c(OC)cc1Sc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C18H18FNO2S/c1-4-11-7-15(21-2)16(22-3)9-17(11)23-18-10-20-14-8-12(19)5-6-13(14)18/h5-10,20H,4H2,1-3H3
InChIKeyGNTGWHJDCIZWHF-UHFFFAOYSA-N
XLogP5.04
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(5,6-dimethoxy-1H-indol-3-yl)sulfanyl]-5-fluorophenyl]-N-methylmethanamine
CID 11416712
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185
3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine
CID 159138803
tert-butyl N-[2-[5-fluoro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]ethyl]-N-methylcarbamate
CID 69028499
1-[5-chloro-2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 68540753
3-ethyl-6-fluoro-5-methoxy-1H-indole
CID 22356057
2-[(3,4-dimethoxyphenyl)carbamoylamino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 119037268
1-(6-fluoro-1H-indol-3-yl)butan-2-amine;hydrochloride
CID 86018044
6-fluoro-3-(3-methoxypropyl)-1H-indole
CID 91114487
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 49408941
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 46912242
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368165

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole?
The IUPAC name of 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole (CID 91498641) is 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole.
What is the SMILES notation for 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole?
The canonical SMILES for 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole is CCc1cc(OC)c(OC)cc1Sc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole?
The InChIKey is GNTGWHJDCIZWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2S/c1-4-11-7-15(21-2)16(22-3)9-17(11)23-18-10-20-14-8-12(19)5-6-13(14)18/h5-10,20H,4H2,1-3H3.
What are the key properties of 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole?
3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole has a molecular weight of 331.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4,5-dimethoxyphenyl)sulfanyl-6-fluoro-1H-indole is sourced from PubChem (CID 91498641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).