benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate

C17H14F5NO2S — CID 132566619

IUPACbenzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2cc(S(F)(F)(F)(F)F)ccc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H14F5NO2S/c1-11-16(17(24)25-10-12-5-3-2-4-6-12)14-8-7-13(9-15(14)23-11)26(18,19,20,21)22/h2-9,23H,10H2,1H3
InChIKeyLJLLMAKXTMPMLJ-UHFFFAOYSA-N
MW391.36 g/mol
LogP6.49
Rot. Bonds4

About benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate

benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate (PubChem CID 132566619) has the molecular formula C17H14F5NO2S and a molecular weight of 391.36 g/mol. Its IUPAC name is benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
PubChem CID132566619
Molecular FormulaC17H14F5NO2S
Molecular Weight391.36 g/mol
Exact Mass391.07
IUPAC Namebenzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
SMILESCc1[nH]c2cc(S(F)(F)(F)(F)F)ccc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H14F5NO2S/c1-11-16(17(24)25-10-12-5-3-2-4-6-12)14-8-7-13(9-15(14)23-11)26(18,19,20,21)22/h2-9,23H,10H2,1H3
InChIKeyLJLLMAKXTMPMLJ-UHFFFAOYSA-N
XLogP6.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.36
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393884
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
2-methyl-N-phenylmethoxy-1H-indole-3-carboxamide
CID 32579620
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
(3-chloro-4-propan-2-yloxyphenyl)methyl 2-methyl-1H-indole-3-carboxylate
CID 167895013
(3-methyl-1,2-oxazol-5-yl)methyl 2-methyl-1H-indole-3-carboxylate
CID 18100055
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
benzyl 5-methyl-4-[(2-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-3-yl)sulfanyl]-1H-pyrrole-2-carboxylate
CID 11236529

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate?
The IUPAC name of benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate (CID 132566619) is benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate is Cc1[nH]c2cc(S(F)(F)(F)(F)F)ccc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate?
The InChIKey is LJLLMAKXTMPMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO2S/c1-11-16(17(24)25-10-12-5-3-2-4-6-12)14-8-7-13(9-15(14)23-11)26(18,19,20,21)22/h2-9,23H,10H2,1H3.
What are the key properties of benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate?
benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate has a molecular weight of 391.36 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 132566619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).