dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

C21H22N2O5 — CID 2652879

IUPACdimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C21H22N2O5/c1-13-10-14-6-4-5-7-18(14)23(13)12-19(24)22-17-11-15(20(25)27-2)8-9-16(17)21(26)28-3/h4-9,11,13H,10,12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyDTMUWTRGJGROCI-ZDUSSCGKSA-N
MW382.42 g/mol
LogP2.65
Rot. Bonds5

About dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2652879) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2652879
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namedimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C21H22N2O5/c1-13-10-14-6-4-5-7-18(14)23(13)12-19(24)22-17-11-15(20(25)27-2)8-9-16(17)21(26)28-3/h4-9,11,13H,10,12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyDTMUWTRGJGROCI-ZDUSSCGKSA-N
XLogP2.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

N-(2-methoxyphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 25346939
methyl 5-ethyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199970
N-(2-fluorophenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 2652898
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 3302526
N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 7940760
N-(2-cyanophenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 2503334
2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-N-naphthalen-1-ylacetamide
CID 25357225
N-(2-benzoyl-4-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 7940762
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
4-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]benzamide
CID 4818217
2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2652884
N-(5-fluoro-2-methylphenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 18084849

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate (CID 2652879) is dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2c3ccccc3C[C@@H]2C)c1.
What is the InChIKey of dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is DTMUWTRGJGROCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-10-14-6-4-5-7-18(14)23(13)12-19(24)22-17-11-15(20(25)27-2)8-9-16(17)21(26)28-3/h4-9,11,13H,10,12H2,1-3H3,(H,22,24)/t13-/m0/s1.
What are the key properties of dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2652879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).