N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide

C25H26N4O4S — CID 17402862

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide
SMILESCc1nn(CC(=O)NC(C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C25H26N4O4S/c1-16(23-14-20-9-5-7-11-22(20)33-23)26-24(30)15-28-18(3)25(17(2)27-28)34(31,32)29-13-12-19-8-4-6-10-21(19)29/h4-11,14,16H,12-13,15H2,1-3H3,(H,26,30)
InChIKeyWTNRGFDDAVNUOZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.87
Rot. Bonds6

About N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide

N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide (PubChem CID 17402862) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide
PubChem CID17402862
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide
SMILESCc1nn(CC(=O)NC(C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N1CCc2ccccc21
InChIInChI=1S/C25H26N4O4S/c1-16(23-14-20-9-5-7-11-22(20)33-23)26-24(30)15-28-18(3)25(17(2)27-28)34(31,32)29-13-12-19-8-4-6-10-21(19)29/h4-11,14,16H,12-13,15H2,1-3H3,(H,26,30)
InChIKeyWTNRGFDDAVNUOZ-UHFFFAOYSA-N
XLogP3.87
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide (CID 17402862) is N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide is Cc1nn(CC(=O)NC(C)c2cc3ccccc3o2)c(C)c1S(=O)(=O)N1CCc2ccccc21.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide?
The InChIKey is WTNRGFDDAVNUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16(23-14-20-9-5-7-11-22(20)33-23)26-24(30)15-28-18(3)25(17(2)27-28)34(31,32)29-13-12-19-8-4-6-10-21(19)29/h4-11,14,16H,12-13,15H2,1-3H3,(H,26,30).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide?
N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide has a molecular weight of 478.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(2,3-dihydroindol-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]acetamide is sourced from PubChem (CID 17402862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).