3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide

C39H48F3N5O6S — CID 66819338

IUPAC3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2CC2(C(=O)N3CC45COCC4(CN(CC(F)(F)F)C5)C3)CC2)cc1
InChIInChI=1S/C39H48F3N5O6S/c1-44(2)54(50,51)43-34(48)28-11-14-30-31(17-28)47(33(27-9-12-29(52-3)13-10-27)32(30)26-7-5-4-6-8-26)18-36(15-16-36)35(49)46-21-37-19-45(23-39(40,41)42)20-38(37,22-46)25-53-24-37/h9-14,17,26H,4-8,15-16,18-25H2,1-3H3,(H,43,48)
InChIKeyMYHWZAHMHOZJHC-UHFFFAOYSA-N
MW771.90 g/mol
LogP5.40
Rot. Bonds10

About 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide

3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide (PubChem CID 66819338) has the molecular formula C39H48F3N5O6S and a molecular weight of 771.90 g/mol. Its IUPAC name is 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
PubChem CID66819338
Molecular FormulaC39H48F3N5O6S
Molecular Weight771.90 g/mol
Exact Mass771.33
IUPAC Name3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2CC2(C(=O)N3CC45COCC4(CN(CC(F)(F)F)C5)C3)CC2)cc1
InChIInChI=1S/C39H48F3N5O6S/c1-44(2)54(50,51)43-34(48)28-11-14-30-31(17-28)47(33(27-9-12-29(52-3)13-10-27)32(30)26-7-5-4-6-8-26)18-36(15-16-36)35(49)46-21-37-19-45(23-39(40,41)42)20-38(37,22-46)25-53-24-37/h9-14,17,26H,4-8,15-16,18-25H2,1-3H3,(H,43,48)
InChIKeyMYHWZAHMHOZJHC-UHFFFAOYSA-N
XLogP5.40
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.90
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide with MolForge

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Related Compounds

3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-(10-propan-2-ylsulfonyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 66818242
1-[[1-[4-(4-chlorophenyl)piperidine-1-carbonyl]cyclopropyl]methyl]-3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)indole-6-carboxamide
CID 71010771
1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 69293774
methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642367
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[4-(4-phenylpyrazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 69497285
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-(4-methyl-2-phenylpiperazine-1-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71010738
methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642501
methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642502
1-[[3-cyclohexyl-6-(cyclopropylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 66595031
3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 71064704
N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 70642499
3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71064573

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide (CID 66819338) is 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C)cc3n2CC2(C(=O)N3CC45COCC4(CN(CC(F)(F)F)C5)C3)CC2)cc1.
What is the InChIKey of 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The InChIKey is MYHWZAHMHOZJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N5O6S/c1-44(2)54(50,51)43-34(48)28-11-14-30-31(17-28)47(33(27-9-12-29(52-3)13-10-27)32(30)26-7-5-4-6-8-26)18-36(15-16-36)35(49)46-21-37-19-45(23-39(40,41)42)20-38(37,22-46)25-53-24-37/h9-14,17,26H,4-8,15-16,18-25H2,1-3H3,(H,43,48).
What are the key properties of 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide has a molecular weight of 771.90 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 66819338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).