methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate

C23H25N3O4 — CID 20637280

IUPACmethyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
SMILESCCc1c(/C(=N/C)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1
InChIInChI=1S/C23H25N3O4/c1-4-16-21(22(25-2)23(24)28)20-17(26(16)13-15-9-6-5-7-10-15)11-8-12-18(20)30-14-19(27)29-3/h5-12H,4,13-14H2,1-3H3,(H2,24,28)/b25-22-
InChIKeyIUQDBJPEHZTQEA-LVWGJNHUSA-N
MW407.47 g/mol
LogP2.71
Rot. Bonds8

About methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate

methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate (PubChem CID 20637280) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
PubChem CID20637280
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
SMILESCCc1c(/C(=N/C)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1
InChIInChI=1S/C23H25N3O4/c1-4-16-21(22(25-2)23(24)28)20-17(26(16)13-15-9-6-5-7-10-15)11-8-12-18(20)30-14-19(27)29-3/h5-12H,4,13-14H2,1-3H3,(H2,24,28)/b25-22-
InChIKeyIUQDBJPEHZTQEA-LVWGJNHUSA-N
XLogP2.71
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate (CID 20637280) is methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate is CCc1c(/C(=N/C)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1.
What is the InChIKey of methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate?
The InChIKey is IUQDBJPEHZTQEA-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-16-21(22(25-2)23(24)28)20-17(26(16)13-15-9-6-5-7-10-15)11-8-12-18(20)30-14-19(27)29-3/h5-12H,4,13-14H2,1-3H3,(H2,24,28)/b25-22-.
What are the key properties of methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate?
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate has a molecular weight of 407.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate is sourced from PubChem (CID 20637280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).