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

C17H15F5N2O2S — CID 171034129

IUPAC2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H15F5N2O2S/c18-27(19,20,21,22)12-5-6-16(14(9-12)17(25)26)23-8-7-11-10-24-15-4-2-1-3-13(11)15/h1-6,9-10,23-24H,7-8H2,(H,25,26)
InChIKeyLSYKAZDUIZMLHK-UHFFFAOYSA-N
MW406.38 g/mol
LogP6.18
Rot. Bonds6

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

2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid (PubChem CID 171034129) has the molecular formula C17H15F5N2O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid
PubChem CID171034129
Molecular FormulaC17H15F5N2O2S
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Name2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid
SMILESO=C(O)c1cc(S(F)(F)(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H15F5N2O2S/c18-27(19,20,21,22)12-5-6-16(14(9-12)17(25)26)23-8-7-11-10-24-15-4-2-1-3-13(11)15/h1-6,9-10,23-24H,7-8H2,(H,25,26)
InChIKeyLSYKAZDUIZMLHK-UHFFFAOYSA-N
XLogP6.18
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
1H-Indole-7-carboxylic acid
CID 74281
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1H-Indole-3-carboxylic acid, 5-((bis(2-chloroethyl)amino)sulfonyl)-
CID 1097626
Tmc-205
CID 9794548
2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
Anthranilic acid deriv., 23
CID 25263377
Anthranilic acid deriv., 29
CID 25263383
2-{[2-(1H-Indol-3-YL)ethyl]amino}-5-nitrobenzoic acid
CID 24849961
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
6-Fluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767831
4,6-Difluoro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid
CID 71767833

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid (CID 171034129) is 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid is O=C(O)c1cc(S(F)(F)(F)(F)F)ccc1NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
The InChIKey is LSYKAZDUIZMLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O2S/c18-27(19,20,21,22)12-5-6-16(14(9-12)17(25)26)23-8-7-11-10-24-15-4-2-1-3-13(11)15/h1-6,9-10,23-24H,7-8H2,(H,25,26).
What are the key properties of 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid?
2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid has a molecular weight of 406.38 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethylamino]-5-(pentafluoro-λ6-sulfanyl)benzoic acid is sourced from PubChem (CID 171034129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).