4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide

C17H11F2N3O4 — CID 147705446

IUPAC4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NC2=Nc3cc4c(cc3C2)OC(F)(F)O4)cc1
InChIInChI=1S/C17H11F2N3O4/c18-17(19)25-12-5-10-6-14(21-11(10)7-13(12)26-17)22-16(24)9-3-1-8(2-4-9)15(20)23/h1-5,7H,6H2,(H2,20,23)(H,21,22,24)
InChIKeyGTRJQBUSDNGLLL-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.12
Rot. Bonds2

About 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide

4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide (PubChem CID 147705446) has the molecular formula C17H11F2N3O4 and a molecular weight of 359.29 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide
PubChem CID147705446
Molecular FormulaC17H11F2N3O4
Molecular Weight359.29 g/mol
Exact Mass359.07
IUPAC Name4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NC2=Nc3cc4c(cc3C2)OC(F)(F)O4)cc1
InChIInChI=1S/C17H11F2N3O4/c18-17(19)25-12-5-10-6-14(21-11(10)7-13(12)26-17)22-16(24)9-3-1-8(2-4-9)15(20)23/h1-5,7H,6H2,(H2,20,23)(H,21,22,24)
InChIKeyGTRJQBUSDNGLLL-UHFFFAOYSA-N
XLogP2.12
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide (CID 147705446) is 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NC2=Nc3cc4c(cc3C2)OC(F)(F)O4)cc1.
What is the InChIKey of 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide?
The InChIKey is GTRJQBUSDNGLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O4/c18-17(19)25-12-5-10-6-14(21-11(10)7-13(12)26-17)22-16(24)9-3-1-8(2-4-9)15(20)23/h1-5,7H,6H2,(H2,20,23)(H,21,22,24).
What are the key properties of 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide?
4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide has a molecular weight of 359.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 147705446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).