ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate

C18H14F2N2O5 — CID 59283344

IUPACethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc3c(c2c1-c1cccnc1OC)OC(F)(F)O3
InChIInChI=1S/C18H14F2N2O5/c1-3-25-17(23)14-12(9-5-4-8-21-16(9)24-2)13-10(22-14)6-7-11-15(13)27-18(19,20)26-11/h4-8,22H,3H2,1-2H3
InChIKeyVCEHYUWNQAIQBK-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate

ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate (PubChem CID 59283344) has the molecular formula C18H14F2N2O5 and a molecular weight of 376.32 g/mol. Its IUPAC name is ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate
PubChem CID59283344
Molecular FormulaC18H14F2N2O5
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Nameethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc3c(c2c1-c1cccnc1OC)OC(F)(F)O3
InChIInChI=1S/C18H14F2N2O5/c1-3-25-17(23)14-12(9-5-4-8-21-16(9)24-2)13-10(22-14)6-7-11-15(13)27-18(19,20)26-11/h4-8,22H,3H2,1-2H3
InChIKeyVCEHYUWNQAIQBK-UHFFFAOYSA-N
XLogP3.74
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate?
The IUPAC name of ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate (CID 59283344) is ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate.
What is the SMILES notation for ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate?
The canonical SMILES for ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate is CCOC(=O)c1[nH]c2ccc3c(c2c1-c1cccnc1OC)OC(F)(F)O3.
What is the InChIKey of ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate?
The InChIKey is VCEHYUWNQAIQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5/c1-3-25-17(23)14-12(9-5-4-8-21-16(9)24-2)13-10(22-14)6-7-11-15(13)27-18(19,20)26-11/h4-8,22H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate?
ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate has a molecular weight of 376.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-8-(2-methoxy-3-pyridinyl)-6H-[1,3]dioxolo[4,5-e]indole-7-carboxylate is sourced from PubChem (CID 59283344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).