methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate

C20H20N2O4 — CID 4777725

IUPACmethyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(OCc3ccccc3)ccc2n1C
InChIInChI=1S/C20H20N2O4/c1-13(23)21-18-16-11-15(26-12-14-7-5-4-6-8-14)9-10-17(16)22(2)19(18)20(24)25-3/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeyDZUDWHDBHDWQLV-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.50
Rot. Bonds5

About methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate

methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate (PubChem CID 4777725) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate
PubChem CID4777725
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(OCc3ccccc3)ccc2n1C
InChIInChI=1S/C20H20N2O4/c1-13(23)21-18-16-11-15(26-12-14-7-5-4-6-8-14)9-10-17(16)22(2)19(18)20(24)25-3/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeyDZUDWHDBHDWQLV-UHFFFAOYSA-N
XLogP3.50
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-acetamido-5-ethoxy-1-methylindole-2-carboxylate
CID 4777687
N-(7-phenylmethoxynaphthalen-1-yl)acetamide
CID 91699937
2-methyl-5-phenylmethoxyindazole-3-carboxylic acid
CID 170357791
methyl 5-methoxy-1-methyl-4-phenylmethoxyindole-2-carboxylate
CID 10404037
benzyl 2-methyl-5-phenylmethoxyindazole-3-carboxylate
CID 170357733
methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725309
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
methyl 7-phenylmethoxypyrido[1,2-a]indole-10-carboxylate
CID 66667117
ethyl 4-ethyl-9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
CID 14531174
1,3-dimethyl-5-phenylmethoxyindole
CID 23383486

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate?
The IUPAC name of methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate (CID 4777725) is methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(OCc3ccccc3)ccc2n1C.
What is the InChIKey of methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate?
The InChIKey is DZUDWHDBHDWQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(23)21-18-16-11-15(26-12-14-7-5-4-6-8-14)9-10-17(16)22(2)19(18)20(24)25-3/h4-11H,12H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate?
methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate is sourced from PubChem (CID 4777725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).