1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone

C17H24BrN3O — CID 90881719

IUPAC1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2cc(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc2CC1Br
InChIInChI=1S/C17H24BrN3O/c1-11-9-20(10-12(2)19(11)4)15-6-5-14-7-17(18)21(13(3)22)16(14)8-15/h5-6,8,11-12,17H,7,9-10H2,1-4H3/t11-,12+,17?
InChIKeyQVTMYCRFKDUFKM-GTKHYJCHSA-N
MW366.30 g/mol
LogP2.85
Rot. Bonds1

About 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone

1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 90881719) has the molecular formula C17H24BrN3O and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID90881719
Molecular FormulaC17H24BrN3O
Molecular Weight366.30 g/mol
Exact Mass365.11
IUPAC Name1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2cc(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc2CC1Br
InChIInChI=1S/C17H24BrN3O/c1-11-9-20(10-12(2)19(11)4)15-6-5-14-7-17(18)21(13(3)22)16(14)8-15/h5-6,8,11-12,17H,7,9-10H2,1-4H3/t11-,12+,17?
InChIKeyQVTMYCRFKDUFKM-GTKHYJCHSA-N
XLogP2.85
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone (CID 90881719) is 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2cc(N3C[C@@H](C)N(C)[C@@H](C)C3)ccc2CC1Br.
What is the InChIKey of 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is QVTMYCRFKDUFKM-GTKHYJCHSA-N. The full InChI is InChI=1S/C17H24BrN3O/c1-11-9-20(10-12(2)19(11)4)15-6-5-14-7-17(18)21(13(3)22)16(14)8-15/h5-6,8,11-12,17H,7,9-10H2,1-4H3/t11-,12+,17?.
What are the key properties of 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone?
1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 366.30 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 90881719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).