ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate

C20H18N2O6 — CID 662344

IUPACethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6/c1-3-26-20(24)18-17(13-9-12(25-2)5-6-14(13)21-18)22-19(23)11-4-7-15-16(8-11)28-10-27-15/h4-9,21H,3,10H2,1-2H3,(H,22,23)
InChIKeyWSEIWLXLAXETLZ-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate

ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate (PubChem CID 662344) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate
PubChem CID662344
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Nameethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6/c1-3-26-20(24)18-17(13-9-12(25-2)5-6-14(13)21-18)22-19(23)11-4-7-15-16(8-11)28-10-27-15/h4-9,21H,3,10H2,1-2H3,(H,22,23)
InChIKeyWSEIWLXLAXETLZ-UHFFFAOYSA-N
XLogP3.33
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate (CID 662344) is ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is WSEIWLXLAXETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-3-26-20(24)18-17(13-9-12(25-2)5-6-14(13)21-18)22-19(23)11-4-7-15-16(8-11)28-10-27-15/h4-9,21H,3,10H2,1-2H3,(H,22,23).
What are the key properties of ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 662344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).