2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid

C18H14F5N3O2S — CID 167312365

IUPAC2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESN#Cc1ccc2c(CCNc3ccc(S(F)(F)(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIInChI=1S/C18H14F5N3O2S/c19-29(20,21,22,23)13-2-4-16(15(8-13)18(27)28)25-6-5-12-10-26-17-7-11(9-24)1-3-14(12)17/h1-4,7-8,10,25-26H,5-6H2,(H,27,28)
InChIKeyDODVGTHDEMMYPW-UHFFFAOYSA-N
MW431.39 g/mol
LogP6.05
Rot. Bonds6

About 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid

2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid (PubChem CID 167312365) has the molecular formula C18H14F5N3O2S and a molecular weight of 431.39 g/mol. Its IUPAC name is 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid
PubChem CID167312365
Molecular FormulaC18H14F5N3O2S
Molecular Weight431.39 g/mol
Exact Mass431.07
IUPAC Name2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESN#Cc1ccc2c(CCNc3ccc(S(F)(F)(F)(F)F)cc3C(=O)O)c[nH]c2c1
InChIInChI=1S/C18H14F5N3O2S/c19-29(20,21,22,23)13-2-4-16(15(8-13)18(27)28)25-6-5-12-10-26-17-7-11(9-24)1-3-14(12)17/h1-4,7-8,10,25-26H,5-6H2,(H,27,28)
InChIKeyDODVGTHDEMMYPW-UHFFFAOYSA-N
XLogP6.05
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The IUPAC name of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid (CID 167312365) is 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid.
What is the SMILES notation for 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The canonical SMILES for 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid is N#Cc1ccc2c(CCNc3ccc(S(F)(F)(F)(F)F)cc3C(=O)O)c[nH]c2c1.
What is the InChIKey of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The InChIKey is DODVGTHDEMMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O2S/c19-29(20,21,22,23)13-2-4-16(15(8-13)18(27)28)25-6-5-12-10-26-17-7-11(9-24)1-3-14(12)17/h1-4,7-8,10,25-26H,5-6H2,(H,27,28).
What are the key properties of 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid has a molecular weight of 431.39 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-cyano-1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid is sourced from PubChem (CID 167312365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).