1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

C15H20BrN3O — CID 71471883

IUPAC1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1
InChIInChI=1S/C15H20BrN3O/c1-11-9-18(7-5-17-11)10-15(20)19-6-4-12-2-3-13(16)8-14(12)19/h2-3,8,11,17H,4-7,9-10H2,1H3/t11-/m1/s1
InChIKeyNRALMRJMHWZEOC-LLVKDONJSA-N
MW338.25 g/mol
LogP1.63
Rot. Bonds2

About 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone

1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 71471883) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID71471883
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1
InChIInChI=1S/C15H20BrN3O/c1-11-9-18(7-5-17-11)10-15(20)19-6-4-12-2-3-13(16)8-14(12)19/h2-3,8,11,17H,4-7,9-10H2,1H3/t11-/m1/s1
InChIKeyNRALMRJMHWZEOC-LLVKDONJSA-N
XLogP1.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 71471883) is 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1.
What is the InChIKey of 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is NRALMRJMHWZEOC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-11-9-18(7-5-17-11)10-15(20)19-6-4-12-2-3-13(16)8-14(12)19/h2-3,8,11,17H,4-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 338.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71471883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).