tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate

C31H30FN3O6S — CID 118341047

IUPACtert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H30FN3O6S/c1-6-42(38,39)34-24-17-26-23(27(29(36)33-5)28(40-26)18-7-10-21(32)11-8-18)16-22(24)19-9-12-25-20(15-19)13-14-35(25)30(37)41-31(2,3)4/h7-17,34H,6H2,1-5H3,(H,33,36)
InChIKeyMQHQFWJCPRKOKK-UHFFFAOYSA-N
MW591.66 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate

tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate (PubChem CID 118341047) has the molecular formula C31H30FN3O6S and a molecular weight of 591.66 g/mol. Its IUPAC name is tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate
PubChem CID118341047
Molecular FormulaC31H30FN3O6S
Molecular Weight591.66 g/mol
Exact Mass591.18
IUPAC Nametert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C31H30FN3O6S/c1-6-42(38,39)34-24-17-26-23(27(29(36)33-5)28(40-26)18-7-10-21(32)11-8-18)16-22(24)19-9-12-25-20(15-19)13-14-35(25)30(37)41-31(2,3)4/h7-17,34H,6H2,1-5H3,(H,33,36)
InChIKeyMQHQFWJCPRKOKK-UHFFFAOYSA-N
XLogP6.76
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121332842
5-(4-cyanophenyl)-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71140107
5-[3-[1-(2-amino-2-oxoethyl)indol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139866
6-(ethylsulfonylamino)-5-[3-(4-fluoro-1-benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67393525
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 121332816
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139576
5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71138953
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)-4-methoxyphenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 90302624
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
2-(4-fluorophenyl)-N-methyl-6-(methylamino)-5-(1-pyridin-4-ylindol-5-yl)-1-benzofuran-3-carboxamide
CID 144548267
6-(ethylsulfonylamino)-5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 121332818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate (CID 118341047) is tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate?
The InChIKey is MQHQFWJCPRKOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O6S/c1-6-42(38,39)34-24-17-26-23(27(29(36)33-5)28(40-26)18-7-10-21(32)11-8-18)16-22(24)19-9-12-25-20(15-19)13-14-35(25)30(37)41-31(2,3)4/h7-17,34H,6H2,1-5H3,(H,33,36).
What are the key properties of tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate?
tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate has a molecular weight of 591.66 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]indole-1-carboxylate is sourced from PubChem (CID 118341047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).