methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate

C18H17NO3 — CID 68733224

IUPACmethyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-21-13-8-9-14-15(10-12-6-4-3-5-7-12)17(18(20)22-2)19-16(14)11-13/h3-9,11,19H,10H2,1-2H3
InChIKeyGCWZERWXLCZZGX-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.55
Rot. Bonds4

About methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate

methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate (PubChem CID 68733224) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate
PubChem CID68733224
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-21-13-8-9-14-15(10-12-6-4-3-5-7-12)17(18(20)22-2)19-16(14)11-13/h3-9,11,19H,10H2,1-2H3
InChIKeyGCWZERWXLCZZGX-UHFFFAOYSA-N
XLogP3.55
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzyl-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate (CID 68733224) is methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1Cc1ccccc1.
What is the InChIKey of methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is GCWZERWXLCZZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-21-13-8-9-14-15(10-12-6-4-3-5-7-12)17(18(20)22-2)19-16(14)11-13/h3-9,11,19H,10H2,1-2H3.
What are the key properties of methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate?
methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 68733224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).