1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C18H12F6N2O6 — CID 160804799

IUPAC1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C14H10N2O2.2C2HF3O2/c17-14(18)12-9-16(10-4-3-7-15-8-10)13-6-2-1-5-11(12)13;2*3-2(4,5)1(6)7/h1-9H,(H,17,18);2*(H,6,7)
InChIKeySDNVLQIVBJJIOC-UHFFFAOYSA-N
MW466.29 g/mol
LogP3.99
Rot. Bonds2

About 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160804799) has the molecular formula C18H12F6N2O6 and a molecular weight of 466.29 g/mol. Its IUPAC name is 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID160804799
Molecular FormulaC18H12F6N2O6
Molecular Weight466.29 g/mol
Exact Mass466.06
IUPAC Name1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C14H10N2O2.2C2HF3O2/c17-14(18)12-9-16(10-4-3-7-15-8-10)13-6-2-1-5-11(12)13;2*3-2(4,5)1(6)7/h1-9H,(H,17,18);2*(H,6,7)
InChIKeySDNVLQIVBJJIOC-UHFFFAOYSA-N
XLogP3.99
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyrazin-2-ylindole-3-carboxylic acid
CID 90031352
1-pyrimidin-2-ylindole-3-carboxylic acid
CID 68741533
1-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
CID 69214784
1-(2-methylpyrazol-3-yl)indole-3-carboxylic acid
CID 152744497
1-(1H-pyrazol-4-yl)indol-3-amine;2,2,2-trifluoroacetic acid
CID 175939513
2-oxo-1-pyridin-3-ylpyridine-3-carboxylic acid
CID 21081587
1-[4-(4-pyridin-2-yl-1-pyridin-3-ylimidazol-2-yl)phenyl]indole-4-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 158451075
2-phenyl-1-pyridin-3-ylindole-4-carboxylic acid
CID 59214672
2-oxo-N-pyridin-4-yl-2-[1-[4-(trifluoromethyl)phenyl]indol-3-yl]acetamide
CID 46228024
naphthalen-1-yl-(1-phenylindol-3-yl)methanone
CID 175269480
N,1-diethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 53385019
1-phenyl-3-(trifluoromethylsulfonyl)indole
CID 71715571

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 160804799) is 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cn(-c2cccnc2)c2ccccc12.
What is the InChIKey of 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SDNVLQIVBJJIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.2C2HF3O2/c17-14(18)12-9-16(10-4-3-7-15-8-10)13-6-2-1-5-11(12)13;2*3-2(4,5)1(6)7/h1-9H,(H,17,18);2*(H,6,7).
What are the key properties of 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 466.29 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylindole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160804799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).