[(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone

C20H23BrN4O — CID 69273589

IUPAC[(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)[C@@H]2Cc3cc(Br)ccc3N2c2ncccn2)C1
InChIInChI=1S/C20H23BrN4O/c1-13-8-14(2)12-24(11-13)19(26)18-10-15-9-16(21)4-5-17(15)25(18)20-22-6-3-7-23-20/h3-7,9,13-14,18H,8,10-12H2,1-2H3/t13?,14?,18-/m0/s1
InChIKeyFURNTEDUTAIFER-JRSKDTKFSA-N
MW415.34 g/mol
LogP3.81
Rot. Bonds2

About [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone

[(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 69273589) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID69273589
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name[(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)[C@@H]2Cc3cc(Br)ccc3N2c2ncccn2)C1
InChIInChI=1S/C20H23BrN4O/c1-13-8-14(2)12-24(11-13)19(26)18-10-15-9-16(21)4-5-17(15)25(18)20-22-6-3-7-23-20/h3-7,9,13-14,18H,8,10-12H2,1-2H3/t13?,14?,18-/m0/s1
InChIKeyFURNTEDUTAIFER-JRSKDTKFSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 69273589) is [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)[C@@H]2Cc3cc(Br)ccc3N2c2ncccn2)C1.
What is the InChIKey of [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is FURNTEDUTAIFER-JRSKDTKFSA-N. The full InChI is InChI=1S/C20H23BrN4O/c1-13-8-14(2)12-24(11-13)19(26)18-10-15-9-16(21)4-5-17(15)25(18)20-22-6-3-7-23-20/h3-7,9,13-14,18H,8,10-12H2,1-2H3/t13?,14?,18-/m0/s1.
What are the key properties of [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone?
[(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 415.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-bromo-1-pyrimidin-2-yl-2,3-dihydroindol-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 69273589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).