(2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate

C29H25F3N2O3 — CID 87835172

IUPAC(2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C29H25F3N2O3/c30-29(31,32)28(36)37-27(35)21-14-15-23-24(17-21)34(18-22-13-7-8-16-33-22)26(20-11-5-2-6-12-20)25(23)19-9-3-1-4-10-19/h2,5-8,11-17,19H,1,3-4,9-10,18H2
InChIKeySFXWCBHOKGRBDY-UHFFFAOYSA-N
MW506.52 g/mol
LogP7.05
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate

(2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate (PubChem CID 87835172) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
PubChem CID87835172
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name(2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccn3)c2c1
InChIInChI=1S/C29H25F3N2O3/c30-29(31,32)28(36)37-27(35)21-14-15-23-24(17-21)34(18-22-13-7-8-16-33-22)26(20-11-5-2-6-12-20)25(23)19-9-3-1-4-10-19/h2,5-8,11-17,19H,1,3-4,9-10,18H2
InChIKeySFXWCBHOKGRBDY-UHFFFAOYSA-N
XLogP7.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate (CID 87835172) is (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate is O=C(OC(=O)C(F)(F)F)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccn3)c2c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
The InChIKey is SFXWCBHOKGRBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c30-29(31,32)28(36)37-27(35)21-14-15-23-24(17-21)34(18-22-13-7-8-16-33-22)26(20-11-5-2-6-12-20)25(23)19-9-3-1-4-10-19/h2,5-8,11-17,19H,1,3-4,9-10,18H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate?
(2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate has a molecular weight of 506.52 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-cyclohexyl-2-phenyl-1-(pyridin-2-ylmethyl)indole-6-carboxylate is sourced from PubChem (CID 87835172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).