5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide

C31H30FN3O5S — CID 118398795

IUPAC5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1c2c(C)cn1S(C)(=O)=O
InChIInChI=1S/C31H30FN3O5S/c1-17-16-35(41(6,38)39)26-22(19-8-7-9-20(14-19)29(36)34-31(2,3)4)15-23-25(30(37)33-5)27(40-28(23)24(17)26)18-10-12-21(32)13-11-18/h7-16H,1-6H3,(H,33,37)(H,34,36)
InChIKeyVJVHKVIWBJFWHR-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.86
Rot. Bonds5

About 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide (PubChem CID 118398795) has the molecular formula C31H30FN3O5S and a molecular weight of 575.66 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide
PubChem CID118398795
Molecular FormulaC31H30FN3O5S
Molecular Weight575.66 g/mol
Exact Mass575.19
IUPAC Name5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1c2c(C)cn1S(C)(=O)=O
InChIInChI=1S/C31H30FN3O5S/c1-17-16-35(41(6,38)39)26-22(19-8-7-9-20(14-19)29(36)34-31(2,3)4)15-23-25(30(37)33-5)27(40-28(23)24(17)26)18-10-12-21(32)13-11-18/h7-16H,1-6H3,(H,33,37)(H,34,36)
InChIKeyVJVHKVIWBJFWHR-UHFFFAOYSA-N
XLogP5.86
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-7,8-dihydro-6H-furo[2,3-e]indole-3-carboxamide
CID 135267584
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6,9-dihydrofuro[2,3-f]quinoline-3-carboxamide
CID 135267893
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-methylsulfanylfuro[2,3-e]indole-3-carboxamide;ethane;2-(4-fluorophenyl)-N-methyl-6-methylsulfanyl-5-propan-2-yloxyfuro[2,3-e]indole-3-carboxamide
CID 144928419
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
CID 144928435
tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
CID 118384359
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroethanol
CID 161200005
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;3-methylphenol
CID 157390613
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine
CID 162107160
5-[3-(tert-butylcarbamoyl)phenyl]-6-[ethyl(methylsulfonyl)amino]-N-methyl-2-[4-(4-methylphenoxy)phenyl]-1-benzofuran-3-carboxamide
CID 129088104
6-chloro-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 118896101

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide?
The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide (CID 118398795) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide.
What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide?
The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1c2c(C)cn1S(C)(=O)=O.
What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide?
The InChIKey is VJVHKVIWBJFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5S/c1-17-16-35(41(6,38)39)26-22(19-8-7-9-20(14-19)29(36)34-31(2,3)4)15-23-25(30(37)33-5)27(40-28(23)24(17)26)18-10-12-21(32)13-11-18/h7-16H,1-6H3,(H,33,37)(H,34,36).
What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide?
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide has a molecular weight of 575.66 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N,8-dimethyl-6-methylsulfonylfuro[2,3-e]indole-3-carboxamide is sourced from PubChem (CID 118398795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).