1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]

C23H24F3N3O — CID 11957769

IUPAC1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
SMILESFC(F)(F)c1ccc2[nH]c3c(c2c1)CCNC31CCN(CCOc2ccccc2)C1
InChIInChI=1S/C23H24F3N3O/c24-23(25,26)16-6-7-20-19(14-16)18-8-10-27-22(21(18)28-20)9-11-29(15-22)12-13-30-17-4-2-1-3-5-17/h1-7,14,27-28H,8-13,15H2
InChIKeyHZQMQDVXZDMXEZ-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.31
Rot. Bonds4

About 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]

1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] (PubChem CID 11957769) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine].

Molecular Properties

Compound Name1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
PubChem CID11957769
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
SMILESFC(F)(F)c1ccc2[nH]c3c(c2c1)CCNC31CCN(CCOc2ccccc2)C1
InChIInChI=1S/C23H24F3N3O/c24-23(25,26)16-6-7-20-19(14-16)18-8-10-27-22(21(18)28-20)9-11-29(15-22)12-13-30-17-4-2-1-3-5-17/h1-7,14,27-28H,8-13,15H2
InChIKeyHZQMQDVXZDMXEZ-UHFFFAOYSA-N
XLogP4.31
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Palazestrant
CID 135351887
(1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
CID 121410578
2-{4-[3-Fluoro-2-(2-Methoxyphenyl)-1h-Indol-5-Yl] Piperidin-1-Yl}-N-Methylethanamine
CID 46867603
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11464427
3-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoro-propan-1-ol
CID 121410551
(1R,3R)-1-[2,6-difluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410553
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410563
(1R,3R)-1-(4-(2-(3-(difluoromethyl)azetidin-1-yl)ethoxy)-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 121410568
(1R,3R)-1-[2,6-difluoro-4-[2-(3-methylazetidin-1-yl)ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410572
CID 121410624
CID 121410624
(1R,3R)-1-[2,6-difluoro-4-(1-prop-2-ynylazetidin-3-yl)oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410627

Frequently Asked Questions

What is the IUPAC name of 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The IUPAC name of 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] (CID 11957769) is 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine].
What is the SMILES notation for 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The canonical SMILES for 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] is FC(F)(F)c1ccc2[nH]c3c(c2c1)CCNC31CCN(CCOc2ccccc2)C1.
What is the InChIKey of 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The InChIKey is HZQMQDVXZDMXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c24-23(25,26)16-6-7-20-19(14-16)18-8-10-27-22(21(18)28-20)9-11-29(15-22)12-13-30-17-4-2-1-3-5-17/h1-7,14,27-28H,8-13,15H2.
What are the key properties of 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] has a molecular weight of 415.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-phenoxyethyl)-6-(trifluoromethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] is sourced from PubChem (CID 11957769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).