1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid

C23H23F3N2O5 — CID 118743502

IUPAC1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CC3(CCCCC3)c3cc(C(=O)O)ccc32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O3.C2HF3O2/c1-14-5-6-16(12-22-14)19(24)23-13-21(9-3-2-4-10-21)17-11-15(20(25)26)7-8-18(17)23;3-2(4,5)1(6)7/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,25,26);(H,6,7)
InChIKeyXJEAJIXSQMQMIO-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.58
Rot. Bonds2

About 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid

1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118743502) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118743502
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CC3(CCCCC3)c3cc(C(=O)O)ccc32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O3.C2HF3O2/c1-14-5-6-16(12-22-14)19(24)23-13-21(9-3-2-4-10-21)17-11-15(20(25)26)7-8-18(17)23;3-2(4,5)1(6)7/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,25,26);(H,6,7)
InChIKeyXJEAJIXSQMQMIO-UHFFFAOYSA-N
XLogP4.58
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118743502) is 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CC3(CCCCC3)c3cc(C(=O)O)ccc32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XJEAJIXSQMQMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3.C2HF3O2/c1-14-5-6-16(12-22-14)19(24)23-13-21(9-3-2-4-10-21)17-11-15(20(25)26)7-8-18(17)23;3-2(4,5)1(6)7/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,25,26);(H,6,7).
What are the key properties of 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 464.44 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).