methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate

C20H22N2O3 — CID 70896834

IUPACmethyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3c2N(C)CC3)cc1
InChIInChI=1S/C20H22N2O3/c1-13(14-7-9-16(10-8-14)20(24)25-3)21-19(23)17-6-4-5-15-11-12-22(2)18(15)17/h4-10,13H,11-12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyUTSDAEDCNXOAGS-ZDUSSCGKSA-N
MW338.41 g/mol
LogP2.96
Rot. Bonds4

About methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate

methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate (PubChem CID 70896834) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate
PubChem CID70896834
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cccc3c2N(C)CC3)cc1
InChIInChI=1S/C20H22N2O3/c1-13(14-7-9-16(10-8-14)20(24)25-3)21-19(23)17-6-4-5-15-11-12-22(2)18(15)17/h4-10,13H,11-12H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyUTSDAEDCNXOAGS-ZDUSSCGKSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate with MolForge

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Related Compounds

N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-1-methyl-2,3-dihydroindole-7-carboxamide
CID 142213909
4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
methyl 4-[(1S)-1-(spiro[1,2-dihydroindole-3,1'-cyclopentane]-7-carbonylamino)ethyl]benzoate
CID 121383687
4-[1-[[1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903619
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
methyl 4-[(1S)-1-[[1-(2-cyclohexyloxyethyl)indole-7-carbonyl]amino]ethyl]benzoate
CID 58306854
methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175160362
methyl 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]spiro[2H-indole-3,4'-oxane]-7-carbonyl]amino]ethyl]benzoate
CID 121383722
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
methyl 4-[(1S)-1-[[3-(methylamino)thiophene-2-carbonyl]amino]ethyl]benzoate
CID 58125365
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 112762206
4-methoxy-3-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 129054309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate (CID 70896834) is methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cccc3c2N(C)CC3)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate?
The InChIKey is UTSDAEDCNXOAGS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13(14-7-9-16(10-8-14)20(24)25-3)21-19(23)17-6-4-5-15-11-12-22(2)18(15)17/h4-10,13H,11-12H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate?
methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[(1-methyl-2,3-dihydroindole-7-carbonyl)amino]ethyl]benzoate is sourced from PubChem (CID 70896834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).