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

C39H46N4O6S — CID 143891930

IUPACethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)C(C)C)cc3n2C1
InChIInChI=1S/C39H46N4O6S/c1-5-49-39(45)33-22-40-43(29-15-17-48-18-16-29)36(33)28-19-27-20-30(47-4)12-14-31(27)37-35(25-9-7-6-8-10-25)32-13-11-26(21-34(32)42(37)23-28)38(44)41-50(46)24(2)3/h11-14,19-22,24-25,29H,5-10,15-18,23H2,1-4H3,(H,41,44)
InChIKeyZLCWPABFPQFKAC-UHFFFAOYSA-N
MW698.89 g/mol
LogP7.45
Rot. Bonds9

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

ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate (PubChem CID 143891930) has the molecular formula C39H46N4O6S and a molecular weight of 698.89 g/mol. Its IUPAC name is ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate
PubChem CID143891930
Molecular FormulaC39H46N4O6S
Molecular Weight698.89 g/mol
Exact Mass698.31
IUPAC Nameethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)C(C)C)cc3n2C1
InChIInChI=1S/C39H46N4O6S/c1-5-49-39(45)33-22-40-43(29-15-17-48-18-16-29)36(33)28-19-27-20-30(47-4)12-14-31(27)37-35(25-9-7-6-8-10-25)32-13-11-26(21-34(32)42(37)23-28)38(44)41-50(46)24(2)3/h11-14,19-22,24-25,29H,5-10,15-18,23H2,1-4H3,(H,41,44)
InChIKeyZLCWPABFPQFKAC-UHFFFAOYSA-N
XLogP7.45
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.89
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

6-(1-cyclobutyl-4-formyl-3-methylpyrazol-5-yl)-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfinyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane
CID 143891888
13-cyclohexyl-6-[1-cyclopentyl-4-[ethyl-[(2R)-2-methoxypropyl]carbamoyl]pyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143891976
methyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143770652
6-[1-cyclobutyl-4-[(5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-5-yl]-13-cyclohexyl-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 66656340
13-cyclohexyl-N-cyclopentylsulfanyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770701
13-cyclohexyl-N-(dimethylsulfamoyl)-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133858
13-cyclohexyl-6-[1-ethyl-4-(morpholine-4-carbonyl)pyrazol-5-yl]-3-methoxy-N-pyrrolidin-1-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 59133836
1-cyclobutyl-5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfanylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-3-methylpyrazole-4-carboxylic acid
CID 143891906
13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(1S,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25210943
13-cyclohexyl-6-[4-(2,6-dimethylmorpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 72525738
13-cyclohexyl-3-methoxy-6-[1-methyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]oct-6-ene-3-carbonyl]pyrazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143770790
methyl 13-cyclohexyl-3-methoxy-6-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24740194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate (CID 143891930) is ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCOCC2)c1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)C(C)C)cc3n2C1.
What is the InChIKey of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate?
The InChIKey is ZLCWPABFPQFKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O6S/c1-5-49-39(45)33-22-40-43(29-15-17-48-18-16-29)36(33)28-19-27-20-30(47-4)12-14-31(27)37-35(25-9-7-6-8-10-25)32-13-11-26(21-34(32)42(37)23-28)38(44)41-50(46)24(2)3/h11-14,19-22,24-25,29H,5-10,15-18,23H2,1-4H3,(H,41,44).
What are the key properties of ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate?
ethyl 5-[13-cyclohexyl-3-methoxy-10-(propan-2-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate has a molecular weight of 698.89 g/mol, XLogP of 7.45, 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-ylsulfinylcarbamoyl)-7H-indolo[2,1-a][2]benzazepin-6-yl]-1-(oxan-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 143891930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).