methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate

C31H35F3N2O6S — CID 70642367

IUPACmethyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc32)CC1
InChIInChI=1S/C31H35F3N2O6S/c1-41-23-11-8-21(9-12-23)27-26(20-6-4-3-5-7-20)24-13-10-22(28(37)35-43(39,40)17-16-31(32,33)34)18-25(24)36(27)19-30(14-15-30)29(38)42-2/h8-13,18,20H,3-7,14-17,19H2,1-2H3,(H,35,37)
InChIKeyVPFSPPNSCOSEQU-UHFFFAOYSA-N
MW620.69 g/mol
LogP6.33
Rot. Bonds10

About methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate

methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 70642367) has the molecular formula C31H35F3N2O6S and a molecular weight of 620.69 g/mol. Its IUPAC name is methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID70642367
Molecular FormulaC31H35F3N2O6S
Molecular Weight620.69 g/mol
Exact Mass620.22
IUPAC Namemethyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc32)CC1
InChIInChI=1S/C31H35F3N2O6S/c1-41-23-11-8-21(9-12-23)27-26(20-6-4-3-5-7-20)24-13-10-22(28(37)35-43(39,40)17-16-31(32,33)34)18-25(24)36(27)19-30(14-15-30)29(38)42-2/h8-13,18,20H,3-7,14-17,19H2,1-2H3,(H,35,37)
InChIKeyVPFSPPNSCOSEQU-UHFFFAOYSA-N
XLogP6.33
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

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
1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 69293774
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
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
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
1-[[1-[4-(4-chlorophenyl)piperidine-1-carbonyl]cyclopropyl]methyl]-3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)indole-6-carboxamide
CID 71010771
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-(4-methyl-2-phenylpiperazine-1-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71010738
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
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[4-(4-phenylpyrazol-1-yl)piperidine-1-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 69497285

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate (CID 70642367) is methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate is COC(=O)C1(Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc32)CC1.
What is the InChIKey of methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is VPFSPPNSCOSEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O6S/c1-41-23-11-8-21(9-12-23)27-26(20-6-4-3-5-7-20)24-13-10-22(28(37)35-43(39,40)17-16-31(32,33)34)18-25(24)36(27)19-30(14-15-30)29(38)42-2/h8-13,18,20H,3-7,14-17,19H2,1-2H3,(H,35,37).
What are the key properties of methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 620.69 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 70642367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).