2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide

C33H33BrN6O4 — CID 130301911

IUPAC2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2(CCNCC2)c2c1ccc(C(=O)c1ccc3[nH]ncc3c1)c2Br)Nc1ccccc1CN1CCOCC1
InChIInChI=1S/C33H33BrN6O4/c34-30-24(31(42)21-5-7-26-23(17-21)18-36-38-26)6-8-27-29(30)33(9-11-35-12-10-33)32(43)40(27)20-28(41)37-25-4-2-1-3-22(25)19-39-13-15-44-16-14-39/h1-8,17-18,35H,9-16,19-20H2,(H,36,38)(H,37,41)
InChIKeyRFQDKKXPPKJLPO-UHFFFAOYSA-N
MW657.57 g/mol
LogP4.00
Rot. Bonds7

About 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide

2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide (PubChem CID 130301911) has the molecular formula C33H33BrN6O4 and a molecular weight of 657.57 g/mol. Its IUPAC name is 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide
PubChem CID130301911
Molecular FormulaC33H33BrN6O4
Molecular Weight657.57 g/mol
Exact Mass656.17
IUPAC Name2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)C2(CCNCC2)c2c1ccc(C(=O)c1ccc3[nH]ncc3c1)c2Br)Nc1ccccc1CN1CCOCC1
InChIInChI=1S/C33H33BrN6O4/c34-30-24(31(42)21-5-7-26-23(17-21)18-36-38-26)6-8-27-29(30)33(9-11-35-12-10-33)32(43)40(27)20-28(41)37-25-4-2-1-3-22(25)19-39-13-15-44-16-14-39/h1-8,17-18,35H,9-16,19-20H2,(H,36,38)(H,37,41)
InChIKeyRFQDKKXPPKJLPO-UHFFFAOYSA-N
XLogP4.00
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.57
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide
CID 55899568
2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 130323550
1'-(1H-indazole-5-carbonyl)-4-methyl-1-(2-oxopropyl)spiro[indole-3,4'-piperidine]-2-one
CID 130323752
1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 130302067
N-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]-2-morpholin-4-ylacetamide
CID 59361987
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
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide
CID 131942231
4-methyl-N-[2-(morpholin-4-ylmethyl)phenyl]-3-pyrazol-1-ylbenzamide
CID 46968974
3,5-dichloro-N-[2-(morpholin-4-ylmethyl)phenyl]benzamide
CID 55898935
2-(3,3-dimethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-1-yl)-N-(2-ethylphenyl)acetamide
CID 50767837
2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 55677079
4-chloro-1'-(1H-indazole-5-carbonyl)-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[indole-3,4'-piperidine]-2-one
CID 130301873

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide (CID 130301911) is 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide is O=C(CN1C(=O)C2(CCNCC2)c2c1ccc(C(=O)c1ccc3[nH]ncc3c1)c2Br)Nc1ccccc1CN1CCOCC1.
What is the InChIKey of 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide?
The InChIKey is RFQDKKXPPKJLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN6O4/c34-30-24(31(42)21-5-7-26-23(17-21)18-36-38-26)6-8-27-29(30)33(9-11-35-12-10-33)32(43)40(27)20-28(41)37-25-4-2-1-3-22(25)19-39-13-15-44-16-14-39/h1-8,17-18,35H,9-16,19-20H2,(H,36,38)(H,37,41).
What are the key properties of 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide?
2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide has a molecular weight of 657.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-[2-(morpholin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 130301911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).