1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone

C25H33N3O2 — CID 71472168

IUPAC1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](CO)CN1
InChIInChI=1S/C25H33N3O2/c1-18-14-27(21(16-29)13-26-18)15-24(30)28-17-25(2,3)22-10-9-20(12-23(22)28)11-19-7-5-4-6-8-19/h4-10,12,18,21,26,29H,11,13-17H2,1-3H3/t18-,21-/m1/s1
InChIKeyLSIQHHOTKJVTGR-WIYYLYMNSA-N
MW407.56 g/mol
LogP2.56
Rot. Bonds5

About 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone

1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone (PubChem CID 71472168) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
PubChem CID71472168
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](CO)CN1
InChIInChI=1S/C25H33N3O2/c1-18-14-27(21(16-29)13-26-18)15-24(30)28-17-25(2,3)22-10-9-20(12-23(22)28)11-19-7-5-4-6-8-19/h4-10,12,18,21,26,29H,11,13-17H2,1-3H3/t18-,21-/m1/s1
InChIKeyLSIQHHOTKJVTGR-WIYYLYMNSA-N
XLogP2.56
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(phenylamino)acetamide
CID 11256722
1-(6-methyl-2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 71471946
2-[(3R)-3-methylpiperazin-1-yl]-1-(6-propan-2-yl-2,3-dihydroindol-1-yl)ethanone
CID 71471953
2-[(3R)-3-methylpiperazin-1-yl]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 71472011
2-(2-methyl-2,3-dihydroindol-1-yl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 4215477
2-[4-(4-tert-Butyl-benzyl)-piperazin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335828
2-[4-(4-Isopropyl-benzyl)-piperazin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44335829
N-(1-methyl-2,3-dihydroindol-5-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoacetamide
CID 164628027
1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-indole-6-carbonitrile
CID 70980868
1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 70981854
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 71472165
1-(3-benzyl-6-chloro-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone
CID 71472414

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone (CID 71472168) is 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](CO)CN1.
What is the InChIKey of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone?
The InChIKey is LSIQHHOTKJVTGR-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18-14-27(21(16-29)13-26-18)15-24(30)28-17-25(2,3)22-10-9-20(12-23(22)28)11-19-7-5-4-6-8-19/h4-10,12,18,21,26,29H,11,13-17H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone?
1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone has a molecular weight of 407.56 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71472168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).