methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate

C25H24N2O6 — CID 41184704

IUPACmethyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2coc(CN3c4ccccc4C[C@@H]3C)cc2=O)cc1
InChIInChI=1S/C25H24N2O6/c1-16-11-18-5-3-4-6-21(18)27(16)13-20-12-22(28)23(14-32-20)33-15-24(29)26-19-9-7-17(8-10-19)25(30)31-2/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyGSRDNQJDQWZYCJ-INIZCTEOSA-N
MW448.48 g/mol
LogP3.40
Rot. Bonds7

About methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate

methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate (PubChem CID 41184704) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
PubChem CID41184704
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namemethyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2coc(CN3c4ccccc4C[C@@H]3C)cc2=O)cc1
InChIInChI=1S/C25H24N2O6/c1-16-11-18-5-3-4-6-21(18)27(16)13-20-12-22(28)23(14-32-20)33-15-24(29)26-19-9-7-17(8-10-19)25(30)31-2/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyGSRDNQJDQWZYCJ-INIZCTEOSA-N
XLogP3.40
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 7178264
N-tert-butyl-2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7541807
2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(4-ethylphenyl)acetamide
CID 7178303
2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 7541783
2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(4-ethoxyphenyl)acetamide
CID 7178320
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
5-[(2,4-dichlorophenyl)methoxy]-2-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]pyran-4-one
CID 7541857
2-(2-methoxyphenoxy)-N-[4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]acetamide
CID 112989568
methyl 4-[[2-[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate
CID 16800615
4-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]benzamide
CID 4818217
dimethyl 2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 2652879
methyl 4-[[2-(2-methyl-2,3-dihydroindol-1-yl)pyridine-4-carbonyl]amino]benzoate
CID 109178653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate (CID 41184704) is methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2coc(CN3c4ccccc4C[C@@H]3C)cc2=O)cc1.
What is the InChIKey of methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
The InChIKey is GSRDNQJDQWZYCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-16-11-18-5-3-4-6-21(18)27(16)13-20-12-22(28)23(14-32-20)33-15-24(29)26-19-9-7-17(8-10-19)25(30)31-2/h3-10,12,14,16H,11,13,15H2,1-2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate has a molecular weight of 448.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 41184704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).