ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

C36H39F3N4O6S — CID 59133931

IUPACethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1
InChIInChI=1S/C36H39F3N4O6S/c1-5-49-35(45)29-18-40-43(20-36(37,38)39)32(29)25-15-24-16-26(48-4)12-14-27(24)33-31(22-9-7-6-8-10-22)28-13-11-23(17-30(28)42(33)19-25)34(44)41-50(46,47)21(2)3/h11-18,21-22H,5-10,19-20H2,1-4H3,(H,41,44)
InChIKeyGZICMCBHZVKRTP-UHFFFAOYSA-N
MW712.79 g/mol
LogP7.32
Rot. Bonds9

About ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (PubChem CID 59133931) has the molecular formula C36H39F3N4O6S and a molecular weight of 712.79 g/mol. Its IUPAC name is ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
PubChem CID59133931
Molecular FormulaC36H39F3N4O6S
Molecular Weight712.79 g/mol
Exact Mass712.25
IUPAC Nameethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1
InChIInChI=1S/C36H39F3N4O6S/c1-5-49-35(45)29-18-40-43(20-36(37,38)39)32(29)25-15-24-16-26(48-4)12-14-27(24)33-31(22-9-7-6-8-10-22)28-13-11-23(17-30(28)42(33)19-25)34(44)41-50(46,47)21(2)3/h11-18,21-22H,5-10,19-20H2,1-4H3,(H,41,44)
InChIKeyGZICMCBHZVKRTP-UHFFFAOYSA-N
XLogP7.32
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (CID 59133931) is ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(F)(F)F)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C(C)C)cc3n2C1.
What is the InChIKey of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The InChIKey is GZICMCBHZVKRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N4O6S/c1-5-49-35(45)29-18-40-43(20-36(37,38)39)32(29)25-15-24-16-26(48-4)12-14-27(24)33-31(22-9-7-6-8-10-22)28-13-11-23(17-30(28)42(33)19-25)34(44)41-50(46,47)21(2)3/h11-18,21-22H,5-10,19-20H2,1-4H3,(H,41,44).
What are the key properties of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate has a molecular weight of 712.79 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 59133931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).