1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one

C24H25F3N2O2 — CID 167310846

IUPAC1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one
SMILESO=C(CCCCCO)N1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H25F3N2O2/c25-17-7-5-16(6-8-17)23-19(20-11-18(26)12-21(27)24(20)28-23)10-15-13-29(14-15)22(31)4-2-1-3-9-30/h5-8,11-12,15,28,30H,1-4,9-10,13-14H2
InChIKeySTQUVXKQCWUBGN-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.81
Rot. Bonds8

About 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one

1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one (PubChem CID 167310846) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one.

Molecular Properties

Compound Name1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one
PubChem CID167310846
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one
SMILESO=C(CCCCCO)N1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C24H25F3N2O2/c25-17-7-5-16(6-8-17)23-19(20-11-18(26)12-21(27)24(20)28-23)10-15-13-29(14-15)22(31)4-2-1-3-9-30/h5-8,11-12,15,28,30H,1-4,9-10,13-14H2
InChIKeySTQUVXKQCWUBGN-UHFFFAOYSA-N
XLogP4.81
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]methanone
CID 162389674
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid
CID 156816062
[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
CID 162389716
3-(cyclobutylmethyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
CID 156815770
(2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide
CID 177116306
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(2,3-dihydroxy-2-methylpropyl)cyclobutane-1-carboxamide
CID 166008637
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 166585616
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
CID 156816294
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide
CID 156816312
N-[(3-aminooxolan-3-yl)methyl]-3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxamide
CID 166687126
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
CID 154961832
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one?
The IUPAC name of 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one (CID 167310846) is 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one.
What is the SMILES notation for 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one?
The canonical SMILES for 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one is O=C(CCCCCO)N1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one?
The InChIKey is STQUVXKQCWUBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-17-7-5-16(6-8-17)23-19(20-11-18(26)12-21(27)24(20)28-23)10-15-13-29(14-15)22(31)4-2-1-3-9-30/h5-8,11-12,15,28,30H,1-4,9-10,13-14H2.
What are the key properties of 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one?
1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one has a molecular weight of 430.47 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one is sourced from PubChem (CID 167310846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).