2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

C28H23F2N3O2S — CID 90448763

IUPAC2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(F)c(F)c4)sc3C)ccc21
InChIInChI=1S/C28H23F2N3O2S/c1-16-5-3-4-6-21(16)27(35)33-12-11-19-15-20(8-10-24(19)33)26-17(2)36-28(32-26)31-25(34)14-18-7-9-22(29)23(30)13-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,32,34)
InChIKeyTVXPKFHIVBTXCD-UHFFFAOYSA-N
MW503.57 g/mol
LogP6.09
Rot. Bonds5

About 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide

2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 90448763) has the molecular formula C28H23F2N3O2S and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
PubChem CID90448763
Molecular FormulaC28H23F2N3O2S
Molecular Weight503.57 g/mol
Exact Mass503.15
IUPAC Name2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
SMILESCc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(F)c(F)c4)sc3C)ccc21
InChIInChI=1S/C28H23F2N3O2S/c1-16-5-3-4-6-21(16)27(35)33-12-11-19-15-20(8-10-24(19)33)26-17(2)36-28(32-26)31-25(34)14-18-7-9-22(29)23(30)13-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,32,34)
InChIKeyTVXPKFHIVBTXCD-UHFFFAOYSA-N
XLogP6.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide (CID 90448763) is 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc(F)c(F)c4)sc3C)ccc21.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is TVXPKFHIVBTXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O2S/c1-16-5-3-4-6-21(16)27(35)33-12-11-19-15-20(8-10-24(19)33)26-17(2)36-28(32-26)31-25(34)14-18-7-9-22(29)23(30)13-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,32,34).
What are the key properties of 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide?
2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 503.57 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 90448763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).