2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide

C28H24F3N5O3 — CID 68983131

IUPAC2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide
SMILESCc1ccc(-n2ncc3cc(C(O)(c4cn(CC(=O)NCC(N)=O)c5ccccc45)C(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H24F3N5O3/c1-17-6-9-20(10-7-17)36-23-11-8-19(12-18(23)13-34-36)27(39,28(29,30)31)22-15-35(16-26(38)33-14-25(32)37)24-5-3-2-4-21(22)24/h2-13,15,39H,14,16H2,1H3,(H2,32,37)(H,33,38)
InChIKeyCOKGWVSNDNSLKK-UHFFFAOYSA-N
MW535.53 g/mol
LogP3.69
Rot. Bonds7

About 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide

2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide (PubChem CID 68983131) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide.

Molecular Properties

Compound Name2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide
PubChem CID68983131
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide
SMILESCc1ccc(-n2ncc3cc(C(O)(c4cn(CC(=O)NCC(N)=O)c5ccccc45)C(F)(F)F)ccc32)cc1
InChIInChI=1S/C28H24F3N5O3/c1-17-6-9-20(10-7-17)36-23-11-8-19(12-18(23)13-34-36)27(39,28(29,30)31)22-15-35(16-26(38)33-14-25(32)37)24-5-3-2-4-21(22)24/h2-13,15,39H,14,16H2,1H3,(H2,32,37)(H,33,38)
InChIKeyCOKGWVSNDNSLKK-UHFFFAOYSA-N
XLogP3.69
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?
The IUPAC name of 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide (CID 68983131) is 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide.
What is the SMILES notation for 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?
The canonical SMILES for 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide is Cc1ccc(-n2ncc3cc(C(O)(c4cn(CC(=O)NCC(N)=O)c5ccccc45)C(F)(F)F)ccc32)cc1.
What is the InChIKey of 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?
The InChIKey is COKGWVSNDNSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-17-6-9-20(10-7-17)36-23-11-8-19(12-18(23)13-34-36)27(39,28(29,30)31)22-15-35(16-26(38)33-14-25(32)37)24-5-3-2-4-21(22)24/h2-13,15,39H,14,16H2,1H3,(H2,32,37)(H,33,38).
What are the key properties of 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide?
2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide has a molecular weight of 535.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[2,2,2-trifluoro-1-hydroxy-1-[1-(4-methylphenyl)indazol-5-yl]ethyl]indol-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 68983131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).