1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone

C18H26BrN3O — CID 90251738

IUPAC1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(C)[C@H]1CN[C@H](C)CN1CC(=O)N1CCc2ccc(Br)cc21
InChIInChI=1S/C18H26BrN3O/c1-12(2)17-9-20-13(3)10-21(17)11-18(23)22-7-6-14-4-5-15(19)8-16(14)22/h4-5,8,12-13,17,20H,6-7,9-11H2,1-3H3/t13-,17-/m1/s1
InChIKeyIWSITJSGTRUVTC-CXAGYDPISA-N
MW380.33 g/mol
LogP2.66
Rot. Bonds3

About 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone

1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 90251738) has the molecular formula C18H26BrN3O and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone
PubChem CID90251738
Molecular FormulaC18H26BrN3O
Molecular Weight380.33 g/mol
Exact Mass379.13
IUPAC Name1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCC(C)[C@H]1CN[C@H](C)CN1CC(=O)N1CCc2ccc(Br)cc21
InChIInChI=1S/C18H26BrN3O/c1-12(2)17-9-20-13(3)10-21(17)11-18(23)22-7-6-14-4-5-15(19)8-16(14)22/h4-5,8,12-13,17,20H,6-7,9-11H2,1-3H3/t13-,17-/m1/s1
InChIKeyIWSITJSGTRUVTC-CXAGYDPISA-N
XLogP2.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.66
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-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone (CID 90251738) is 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone is CC(C)[C@H]1CN[C@H](C)CN1CC(=O)N1CCc2ccc(Br)cc21.
What is the InChIKey of 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
The InChIKey is IWSITJSGTRUVTC-CXAGYDPISA-N. The full InChI is InChI=1S/C18H26BrN3O/c1-12(2)17-9-20-13(3)10-21(17)11-18(23)22-7-6-14-4-5-15(19)8-16(14)22/h4-5,8,12-13,17,20H,6-7,9-11H2,1-3H3/t13-,17-/m1/s1.
What are the key properties of 1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
1-(6-bromo-2,3-dihydroindol-1-yl)-2-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 380.33 g/mol, XLogP of 2.66, 3 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-[(2S,5R)-5-methyl-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90251738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).