methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate

C23H24N2O4 — CID 174620706

IUPACmethyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate
SMILESCOC(=O)Cc1c(CC2Nc3ccccc3C2(C)C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C23H24N2O4/c1-23(22(27)29-3)16-9-5-7-11-18(16)25-20(23)13-19-15(12-21(26)28-2)14-8-4-6-10-17(14)24-19/h4-11,20,24-25H,12-13H2,1-3H3
InChIKeyQUYBBAQQNQGBDC-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.35
Rot. Bonds5

About methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate

methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate (PubChem CID 174620706) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate
PubChem CID174620706
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate
SMILESCOC(=O)Cc1c(CC2Nc3ccccc3C2(C)C(=O)OC)[nH]c2ccccc12
InChIInChI=1S/C23H24N2O4/c1-23(22(27)29-3)16-9-5-7-11-18(16)25-20(23)13-19-15(12-21(26)28-2)14-8-4-6-10-17(14)24-19/h4-11,20,24-25H,12-13H2,1-3H3
InChIKeyQUYBBAQQNQGBDC-UHFFFAOYSA-N
XLogP3.35
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate?
The IUPAC name of methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate (CID 174620706) is methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate?
The canonical SMILES for methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate is COC(=O)Cc1c(CC2Nc3ccccc3C2(C)C(=O)OC)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate?
The InChIKey is QUYBBAQQNQGBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(22(27)29-3)16-9-5-7-11-18(16)25-20(23)13-19-15(12-21(26)28-2)14-8-4-6-10-17(14)24-19/h4-11,20,24-25H,12-13H2,1-3H3.
What are the key properties of methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate?
methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]methyl]-3-methyl-1,2-dihydroindole-3-carboxylate is sourced from PubChem (CID 174620706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).