methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate

C21H20N2O3 — CID 7346320

IUPACmethyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-13-19(16-10-6-7-11-17(16)22(13)2)20-14-8-4-5-9-15(14)21(25)23(20)12-18(24)26-3/h4-11,20H,12H2,1-3H3/t20-/m0/s1
InChIKeyJHVMTGSTEGRMNY-FQEVSTJZSA-N
MW348.40 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate

methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate (PubChem CID 7346320) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
PubChem CID7346320
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12
InChIInChI=1S/C21H20N2O3/c1-13-19(16-10-6-7-11-17(16)22(13)2)20-14-8-4-5-9-15(14)21(25)23(20)12-18(24)26-3/h4-11,20H,12H2,1-3H3/t20-/m0/s1
InChIKeyJHVMTGSTEGRMNY-FQEVSTJZSA-N
XLogP3.20
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 45147088
(3R)-3-(1,2-dimethylindol-3-yl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 7338482
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-octan-2-ylacetamide
CID 4667572
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3979381
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
CID 163326811
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 3969400
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-diethylpropanamide
CID 3966369
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
N'-[2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]benzohydrazide
CID 3917586
methyl 2-[(1R)-1-(2-naphthalen-2-yl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 41002685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate (CID 7346320) is methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate is COC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(C)n(C)c2ccccc12.
What is the InChIKey of methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate?
The InChIKey is JHVMTGSTEGRMNY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-19(16-10-6-7-11-17(16)22(13)2)20-14-8-4-5-9-15(14)21(25)23(20)12-18(24)26-3/h4-11,20H,12H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate?
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate has a molecular weight of 348.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 7346320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).