methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate

C20H19N3O3 — CID 95161925

IUPACmethyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)Cn1c(C)nc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-13-21-15-8-4-6-10-17(15)22(13)12-19(24)23-16-9-5-3-7-14(16)11-18(23)20(25)26-2/h3-10,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyCGLBXQPNTJAFMU-SFHVURJKSA-N
MW349.39 g/mol
LogP2.48
Rot. Bonds3

About methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate

methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 95161925) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate
PubChem CID95161925
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)Cn1c(C)nc2ccccc21
InChIInChI=1S/C20H19N3O3/c1-13-21-15-8-4-6-10-17(15)22(13)12-19(24)23-16-9-5-3-7-14(16)11-18(23)20(25)26-2/h3-10,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyCGLBXQPNTJAFMU-SFHVURJKSA-N
XLogP2.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate 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

methyl (2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylate;hydrate
CID 86585807
2-[2-(1-hydroxyethyl)benzimidazol-1-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3569474
methyl 1-[2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,3-dihydroindole-2-carboxylate
CID 56548332
methyl (2S)-1-(2,6-dimethylpyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylate
CID 95762876
methyl 1-[4-(2-methylphenoxy)butanoyl]-2,3-dihydroindole-2-carboxylate
CID 56548494
methyl (2R)-1-[2-(4-bromophenoxy)acetyl]-2,3-dihydroindole-2-carboxylate
CID 52504702
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-pentylbenzimidazol-1-yl)ethanone
CID 4055879
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
1-(2,6-dimethylpiperidin-1-yl)-2-(2-methylbenzimidazol-1-yl)ethanone
CID 73140279
N-cyclopropyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755737
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate (CID 95161925) is methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate is COC(=O)[C@@H]1Cc2ccccc2N1C(=O)Cn1c(C)nc2ccccc21.
What is the InChIKey of methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is CGLBXQPNTJAFMU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-21-15-8-4-6-10-17(15)22(13)12-19(24)23-16-9-5-3-7-14(16)11-18(23)20(25)26-2/h3-10,18H,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate?
methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-(2-methylbenzimidazol-1-yl)acetyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 95161925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).