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

C29H33BrN6O3 — CID 130323545

IUPAC4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCN(C(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c(Br)cccc32)CC1(C)C
InChIInChI=1S/C29H33BrN6O3/c1-28(2)18-35(14-13-33(28)3)24(37)17-36-23-6-4-5-21(30)25(23)29(27(36)39)9-11-34(12-10-29)26(38)19-7-8-22-20(15-19)16-31-32-22/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,31,32)
InChIKeyBPDVCHBIVMYJDI-UHFFFAOYSA-N
MW593.53 g/mol
LogP3.40
Rot. Bonds3

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

4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323545) has the molecular formula C29H33BrN6O3 and a molecular weight of 593.53 g/mol. Its IUPAC name is 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130323545
Molecular FormulaC29H33BrN6O3
Molecular Weight593.53 g/mol
Exact Mass592.18
IUPAC Name4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCN1CCN(C(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c(Br)cccc32)CC1(C)C
InChIInChI=1S/C29H33BrN6O3/c1-28(2)18-35(14-13-33(28)3)24(37)17-36-23-6-4-5-21(30)25(23)29(27(36)39)9-11-34(12-10-29)26(38)19-7-8-22-20(15-19)16-31-32-22/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,31,32)
InChIKeyBPDVCHBIVMYJDI-UHFFFAOYSA-N
XLogP3.40
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-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-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130323545) is 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-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-(3,3,4-trimethylpiperazin-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-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one is CN1CCN(C(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c(Br)cccc32)CC1(C)C.
What is the InChIKey of 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is BPDVCHBIVMYJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN6O3/c1-28(2)18-35(14-13-33(28)3)24(37)17-36-23-6-4-5-21(30)25(23)29(27(36)39)9-11-34(12-10-29)26(38)19-7-8-22-20(15-19)16-31-32-22/h4-8,15-16H,9-14,17-18H2,1-3H3,(H,31,32).
What are the key properties of 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one?
4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 593.53 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-(3,3,4-trimethylpiperazin-1-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).