3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid

C20H16F3NO2 — CID 156816062

IUPAC3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C20H16F3NO2/c21-13-3-1-11(2-4-13)18-15(7-10-5-12(6-10)20(25)26)16-8-14(22)9-17(23)19(16)24-18/h1-4,8-10,12,24H,5-7H2,(H,25,26)
InChIKeyNTTWMCMUCDEXJI-UHFFFAOYSA-N
MW359.35 g/mol
LogP4.91
Rot. Bonds4

About 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid

3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 156816062) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID156816062
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C20H16F3NO2/c21-13-3-1-11(2-4-13)18-15(7-10-5-12(6-10)20(25)26)16-8-14(22)9-17(23)19(16)24-18/h1-4,8-10,12,24H,5-7H2,(H,25,26)
InChIKeyNTTWMCMUCDEXJI-UHFFFAOYSA-N
XLogP4.91
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopentane-1-carboxylic acid
CID 175447345
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
CID 156815718
3-(cyclobutylmethyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
CID 156815770
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxamide
CID 156816312
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
CID 156816294
(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
cyclopropyl-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]pyrrolidin-1-yl]methanone
CID 162389674
N-[(3-aminooxolan-3-yl)methyl]-3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxamide
CID 166687126
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-N-[2-(3-methyl-2-oxopyrrolidin-3-yl)ethyl]cyclobutane-1-carboxamide
CID 166687193
1-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]azetidin-1-yl]-6-hydroxyhexan-1-one
CID 167310846
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
CID 154961832

Frequently Asked Questions

What is the IUPAC name of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid (CID 156816062) is 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is NTTWMCMUCDEXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c21-13-3-1-11(2-4-13)18-15(7-10-5-12(6-10)20(25)26)16-8-14(22)9-17(23)19(16)24-18/h1-4,8-10,12,24H,5-7H2,(H,25,26).
What are the key properties of 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid?
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 359.35 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156816062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).