4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one

C27H25BrF3N5O3 — CID 130323543

IUPAC4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C27H25BrF3N5O3/c28-19-2-1-3-21-23(19)26(25(39)36(21)15-22(37)35-9-6-18(14-35)27(29,30)31)7-10-34(11-8-26)24(38)16-4-5-20-17(12-16)13-32-33-20/h1-5,12-13,18H,6-11,14-15H2,(H,32,33)
InChIKeyBGWCRPXBNWITTC-UHFFFAOYSA-N
MW604.43 g/mol
LogP4.26
Rot. Bonds3

About 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one

4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323543) has the molecular formula C27H25BrF3N5O3 and a molecular weight of 604.43 g/mol. Its IUPAC name is 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130323543
Molecular FormulaC27H25BrF3N5O3
Molecular Weight604.43 g/mol
Exact Mass603.11
IUPAC Name4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C27H25BrF3N5O3/c28-19-2-1-3-21-23(19)26(25(39)36(21)15-22(37)35-9-6-18(14-35)27(29,30)31)7-10-34(11-8-26)24(38)16-4-5-20-17(12-16)13-32-33-20/h1-5,12-13,18H,6-11,14-15H2,(H,32,33)
InChIKeyBGWCRPXBNWITTC-UHFFFAOYSA-N
XLogP4.26
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130323543) is 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c(Br)cccc21)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is BGWCRPXBNWITTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF3N5O3/c28-19-2-1-3-21-23(19)26(25(39)36(21)15-22(37)35-9-6-18(14-35)27(29,30)31)7-10-34(11-8-26)24(38)16-4-5-20-17(12-16)13-32-33-20/h1-5,12-13,18H,6-11,14-15H2,(H,32,33).
What are the key properties of 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 604.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).