1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone

C24H31N3O2 — CID 70126556

IUPAC1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOC[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C24H31N3O2/c1-19-7-9-20(10-8-19)16-25-11-13-26(14-12-25)17-24(28)27-22(18-29-2)15-21-5-3-4-6-23(21)27/h3-10,22H,11-18H2,1-2H3/t22-/m0/s1
InChIKeyVBGBHJIEDOENDS-QFIPXVFZSA-N
MW393.53 g/mol
LogP2.72
Rot. Bonds6

About 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone

1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 70126556) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID70126556
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOC[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C24H31N3O2/c1-19-7-9-20(10-8-19)16-25-11-13-26(14-12-25)17-24(28)27-22(18-29-2)15-21-5-3-4-6-23(21)27/h3-10,22H,11-18H2,1-2H3/t22-/m0/s1
InChIKeyVBGBHJIEDOENDS-QFIPXVFZSA-N
XLogP2.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 22629627
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 51632378
2-(4-chlorophenyl)-1-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 112829151
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9436120
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5296275
(2S)-2-(methoxymethyl)-1-methyl-2,3-dihydroindole
CID 58765416
N-(2-chlorophenyl)-2-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 9434251
4-[[4-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]piperazin-1-yl]methyl]benzonitrile
CID 30641376
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8690886
1-[(2S,3S)-2,3-dimethyl-2,3-dihydroindol-1-yl]-2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]ethanone
CID 70128002
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 70126556) is 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is COC[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VBGBHJIEDOENDS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-19-7-9-20(10-8-19)16-25-11-13-26(14-12-25)17-24(28)27-22(18-29-2)15-21-5-3-4-6-23(21)27/h3-10,22H,11-18H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)-2,3-dihydroindol-1-yl]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 70126556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).