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

C22H27N3O — CID 90251742

IUPAC1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1
InChIInChI=1S/C22H27N3O/c1-17-15-24(12-10-23-17)16-22(26)25-11-9-20-8-7-19(14-21(20)25)13-18-5-3-2-4-6-18/h2-8,14,17,23H,9-13,15-16H2,1H3/t17-/m1/s1
InChIKeyUAZAHEZLGNDXAO-QGZVFWFLSA-N
MW349.48 g/mol
LogP2.46
Rot. Bonds4

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

1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (PubChem CID 90251742) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
PubChem CID90251742
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1
InChIInChI=1S/C22H27N3O/c1-17-15-24(12-10-23-17)16-22(26)25-11-9-20-8-7-19(14-21(20)25)13-18-5-3-2-4-6-18/h2-8,14,17,23H,9-13,15-16H2,1H3/t17-/m1/s1
InChIKeyUAZAHEZLGNDXAO-QGZVFWFLSA-N
XLogP2.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (CID 90251742) is 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1.
What is the InChIKey of 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is UAZAHEZLGNDXAO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O/c1-17-15-24(12-10-23-17)16-22(26)25-11-9-20-8-7-19(14-21(20)25)13-18-5-3-2-4-6-18/h2-8,14,17,23H,9-13,15-16H2,1H3/t17-/m1/s1.
What are the key properties of 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone?
1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90251742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).