3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid

C29H27F3N2O4 — CID 11489349

IUPAC3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C27H26N2O2.C2HF3O2/c30-27(31)21-14-15-23-24(17-21)29(18-22-13-7-8-16-28-22)26(20-11-5-2-6-12-20)25(23)19-9-3-1-4-10-19;3-2(4,5)1(6)7/h2,5-8,11-17,19H,1,3-4,9-10,18H2,(H,30,31);(H,6,7)
InChIKeyNNBKDWUUOVIXMH-UHFFFAOYSA-N
MW524.54 g/mol
LogP7.13
Rot. Bonds5

About 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid

3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11489349) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11489349
Molecular FormulaC29H27F3N2O4
Molecular Weight524.54 g/mol
Exact Mass524.19
IUPAC Name3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C27H26N2O2.C2HF3O2/c30-27(31)21-14-15-23-24(17-21)29(18-22-13-7-8-16-28-22)26(20-11-5-2-6-12-20)25(23)19-9-3-1-4-10-19;3-2(4,5)1(6)7/h2,5-8,11-17,19H,1,3-4,9-10,18H2,(H,30,31);(H,6,7)
InChIKeyNNBKDWUUOVIXMH-UHFFFAOYSA-N
XLogP7.13
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11489349) is 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccn3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NNBKDWUUOVIXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2.C2HF3O2/c30-27(31)21-14-15-23-24(17-21)29(18-22-13-7-8-16-28-22)26(20-11-5-2-6-12-20)25(23)19-9-3-1-4-10-19;3-2(4,5)1(6)7/h2,5-8,11-17,19H,1,3-4,9-10,18H2,(H,30,31);(H,6,7).
What are the key properties of 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid?
3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 524.54 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11489349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).