methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate

C22H21N3O4 — CID 7325251

IUPACmethyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c1-13-20(16-9-5-6-10-17(16)24-13)21-14-7-3-4-8-15(14)22(28)25(21)12-18(26)23-11-19(27)29-2/h3-10,21,24H,11-12H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyXYMKSWSCPUGICI-NRFANRHFSA-N
MW391.43 g/mol
LogP2.31
Rot. Bonds5

About methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate

methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate (PubChem CID 7325251) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
PubChem CID7325251
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H21N3O4/c1-13-20(16-9-5-6-10-17(16)24-13)21-14-7-3-4-8-15(14)22(28)25(21)12-18(26)23-11-19(27)29-2/h3-10,21,24H,11-12H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyXYMKSWSCPUGICI-NRFANRHFSA-N
XLogP2.31
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
N-[3-(diethylamino)propyl]-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 40975946
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41285075
2-[[2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 40975955
2-[[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 41002856
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
methyl 2-[(1R)-1-(2-naphthalen-2-yl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 41002685
N-(2-methoxyethyl)-2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4571765
N'-[3-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-3-phenylpropanehydrazide
CID 17018874
N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 40932184
(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909603
ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate
CID 34909592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate (CID 7325251) is methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate is COC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate?
The InChIKey is XYMKSWSCPUGICI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-20(16-9-5-6-10-17(16)24-13)21-14-7-3-4-8-15(14)22(28)25(21)12-18(26)23-11-19(27)29-2/h3-10,21,24H,11-12H2,1-2H3,(H,23,26)/t21-/m0/s1.
What are the key properties of methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate?
methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate has a molecular weight of 391.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 7325251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).