4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine

C25H25FN4OS — CID 45220468

IUPAC4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine
SMILESFc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cnc(N2CCOCC2)s1
InChIInChI=1S/C25H25FN4OS/c26-21-7-3-1-6-20(21)24-23-19(18-5-2-4-8-22(18)28-23)9-10-30(24)16-17-15-27-25(32-17)29-11-13-31-14-12-29/h1-8,15,24,28H,9-14,16H2
InChIKeyAHGXBSJWCGPIMI-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.75
Rot. Bonds4

About 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine

4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine (PubChem CID 45220468) has the molecular formula C25H25FN4OS and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine
PubChem CID45220468
Molecular FormulaC25H25FN4OS
Molecular Weight448.57 g/mol
Exact Mass448.17
IUPAC Name4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine
SMILESFc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cnc(N2CCOCC2)s1
InChIInChI=1S/C25H25FN4OS/c26-21-7-3-1-6-20(21)24-23-19(18-5-2-4-8-22(18)28-23)9-10-30(24)16-17-15-27-25(32-17)29-11-13-31-14-12-29/h1-8,15,24,28H,9-14,16H2
InChIKeyAHGXBSJWCGPIMI-UHFFFAOYSA-N
XLogP4.75
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-2-(pyridin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45196795
5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
CID 45215668
1-(2-fluoro-4-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45225358
(1R)-1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 42299325
1-(2-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45238955
(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 25366234
1-(2-fluoro-4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45192368
4-[5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]morpholine
CID 56710534
1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492950
2-[[1-(2,3-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazole
CID 45171284
1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
CID 45169331
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45176811

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine (CID 45220468) is 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine is Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cnc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is AHGXBSJWCGPIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4OS/c26-21-7-3-1-6-20(21)24-23-19(18-5-2-4-8-22(18)28-23)9-10-30(24)16-17-15-27-25(32-17)29-11-13-31-14-12-29/h1-8,15,24,28H,9-14,16H2.
What are the key properties of 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine?
4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 448.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 45220468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).