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

C25H23F2N3O — CID 155584435

IUPAC6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCN1CCC2(CC1)OCc1cc(-c3ccc4c5cnccc5n(C(F)F)c4c3)ccc12
InChIInChI=1S/C25H23F2N3O/c1-29-10-7-25(8-11-29)21-5-3-16(12-18(21)15-31-25)17-2-4-19-20-14-28-9-6-22(20)30(24(26)27)23(19)13-17/h2-6,9,12-14,24H,7-8,10-11,15H2,1H3
InChIKeyHDXBBXKLBCMZQN-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.70
Rot. Bonds2

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

6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 155584435) has the molecular formula C25H23F2N3O and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID155584435
Molecular FormulaC25H23F2N3O
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCN1CCC2(CC1)OCc1cc(-c3ccc4c5cnccc5n(C(F)F)c4c3)ccc12
InChIInChI=1S/C25H23F2N3O/c1-29-10-7-25(8-11-29)21-5-3-16(12-18(21)15-31-25)17-2-4-19-20-14-28-9-6-22(20)30(24(26)27)23(19)13-17/h2-6,9,12-14,24H,7-8,10-11,15H2,1H3
InChIKeyHDXBBXKLBCMZQN-UHFFFAOYSA-N
XLogP5.70
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.70
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]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] (CID 155584435) is 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] is CN1CCC2(CC1)OCc1cc(-c3ccc4c5cnccc5n(C(F)F)c4c3)ccc12.
What is the InChIKey of 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is HDXBBXKLBCMZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O/c1-29-10-7-25(8-11-29)21-5-3-16(12-18(21)15-31-25)17-2-4-19-20-14-28-9-6-22(20)30(24(26)27)23(19)13-17/h2-6,9,12-14,24H,7-8,10-11,15H2,1H3.
What are the key properties of 6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine]?
6-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 419.48 g/mol, XLogP of 5.70, 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]-1'-methylspiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 155584435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).