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-carboxylic acid

C34H35F3N4O6S — CID 59133825

IUPAC5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)O)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C34H35F3N4O6S/c1-19(2)48(45,46)39-32(42)21-9-11-26-28(15-21)40-17-23(30-27(33(43)44)16-38-41(30)18-34(35,36)37)13-22-14-24(47-3)10-12-25(22)31(40)29(26)20-7-5-4-6-8-20/h9-16,19-20H,4-8,17-18H2,1-3H3,(H,39,42)(H,43,44)
InChIKeyUYLNLEREUYBBNY-UHFFFAOYSA-N
MW684.74 g/mol
LogP6.84
Rot. Bonds8

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 59133825) has the molecular formula C34H35F3N4O6S and a molecular weight of 684.74 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID59133825
Molecular FormulaC34H35F3N4O6S
Molecular Weight684.74 g/mol
Exact Mass684.22
IUPAC Name5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfonylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)O)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C34H35F3N4O6S/c1-19(2)48(45,46)39-32(42)21-9-11-26-28(15-21)40-17-23(30-27(33(43)44)16-38-41(30)18-34(35,36)37)13-22-14-24(47-3)10-12-25(22)31(40)29(26)20-7-5-4-6-8-20/h9-16,19-20H,4-8,17-18H2,1-3H3,(H,39,42)(H,43,44)
InChIKeyUYLNLEREUYBBNY-UHFFFAOYSA-N
XLogP6.84
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 59133825) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is COc1ccc2c(c1)C=C(c1c(C(=O)O)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is UYLNLEREUYBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O6S/c1-19(2)48(45,46)39-32(42)21-9-11-26-28(15-21)40-17-23(30-27(33(43)44)16-38-41(30)18-34(35,36)37)13-22-14-24(47-3)10-12-25(22)31(40)29(26)20-7-5-4-6-8-20/h9-16,19-20H,4-8,17-18H2,1-3H3,(H,39,42)(H,43,44).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 684.74 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 59133825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).