2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H22BrF3N4O3 — CID 176975407

IUPAC2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCC(Oc3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)NCC(F)(F)F
InChIInChI=1S/C24H22BrF3N4O3/c25-17-2-1-3-19-21(17)23(22(34)32(19)12-20(33)29-13-24(26,27)28)8-6-15(7-9-23)35-16-4-5-18-14(10-16)11-30-31-18/h1-5,10-11,15H,6-9,12-13H2,(H,29,33)(H,30,31)
InChIKeyRQYGHOQLZUSSQH-UHFFFAOYSA-N
MW551.36 g/mol
LogP4.61
Rot. Bonds5

About 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 176975407) has the molecular formula C24H22BrF3N4O3 and a molecular weight of 551.36 g/mol. Its IUPAC name is 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID176975407
Molecular FormulaC24H22BrF3N4O3
Molecular Weight551.36 g/mol
Exact Mass550.08
IUPAC Name2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCC(Oc3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)NCC(F)(F)F
InChIInChI=1S/C24H22BrF3N4O3/c25-17-2-1-3-19-21(17)23(22(34)32(19)12-20(33)29-13-24(26,27)28)8-6-15(7-9-23)35-16-4-5-18-14(10-16)11-30-31-18/h1-5,10-11,15H,6-9,12-13H2,(H,29,33)(H,30,31)
InChIKeyRQYGHOQLZUSSQH-UHFFFAOYSA-N
XLogP4.61
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.36
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 176975407) is 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCC(Oc3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)NCC(F)(F)F.
What is the InChIKey of 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RQYGHOQLZUSSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O3/c25-17-2-1-3-19-21(17)23(22(34)32(19)12-20(33)29-13-24(26,27)28)8-6-15(7-9-23)35-16-4-5-18-14(10-16)11-30-31-18/h1-5,10-11,15H,6-9,12-13H2,(H,29,33)(H,30,31).
What are the key properties of 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 551.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 176975407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).