6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]

C25H22F3N3O — CID 165371589

IUPAC6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCN1CCC2(CC1)OCc1cc(-c3ccc4c5cnccc5n(C(F)F)c4c3)cc(F)c12
InChIInChI=1S/C25H22F3N3O/c1-30-8-5-25(6-9-30)23-17(14-32-25)10-16(11-20(23)26)15-2-3-18-19-13-29-7-4-21(19)31(24(27)28)22(18)12-15/h2-4,7,10-13,24H,5-6,8-9,14H2,1H3
InChIKeyZIWQGLBKHRBNRD-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.84
Rot. Bonds2

About 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]

6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 165371589) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID165371589
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCN1CCC2(CC1)OCc1cc(-c3ccc4c5cnccc5n(C(F)F)c4c3)cc(F)c12
InChIInChI=1S/C25H22F3N3O/c1-30-8-5-25(6-9-30)23-17(14-32-25)10-16(11-20(23)26)15-2-3-18-19-13-29-7-4-21(19)31(24(27)28)22(18)12-15/h2-4,7,10-13,24H,5-6,8-9,14H2,1H3
InChIKeyZIWQGLBKHRBNRD-UHFFFAOYSA-N
XLogP5.84
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] (CID 165371589) is 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] is CN1CCC2(CC1)OCc1cc(-c3ccc4c5cnccc5n(C(F)F)c4c3)cc(F)c12.
What is the InChIKey of 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is ZIWQGLBKHRBNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c1-30-8-5-25(6-9-30)23-17(14-32-25)10-16(11-20(23)26)15-2-3-18-19-13-29-7-4-21(19)31(24(27)28)22(18)12-15/h2-4,7,10-13,24H,5-6,8-9,14H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 437.47 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-4-fluoro-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 165371589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).