3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide

C22H23F3N2O3 — CID 156816370

IUPAC3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide
SMILESFc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1.O=CNC(CO)CO
InChIInChI=1S/C18H14F3N.C4H9NO3/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;6-1-4(2-7)5-3-8/h4-10,22H,1-3H2;3-4,6-7H,1-2H2,(H,5,8)
InChIKeyNVCLXABKZCPEKG-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.61
Rot. Bonds6

About 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide

3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide (PubChem CID 156816370) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide.

Molecular Properties

Compound Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide
PubChem CID156816370
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide
SMILESFc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1.O=CNC(CO)CO
InChIInChI=1S/C18H14F3N.C4H9NO3/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;6-1-4(2-7)5-3-8/h4-10,22H,1-3H2;3-4,6-7H,1-2H2,(H,5,8)
InChIKeyNVCLXABKZCPEKG-UHFFFAOYSA-N
XLogP3.61
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide
CID 156815771
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2,3-dihydroxypropanamide
CID 162389811
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;ethylurea;formamide
CID 162390084
butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine
CID 156815753
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine
CID 162389804
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2-hydroxy-2-methylpropanamide
CID 162389469
2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide
CID 156816170
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]cyclobutanamine
CID 162389562
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2-morpholin-4-ylacetamide
CID 162389667
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;3-methoxypropanamide
CID 162390138
2-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 162389556
2-[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]-N-(2-hydroxyethyl)acetamide
CID 156816429

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide?
The IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide (CID 156816370) is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide.
What is the SMILES notation for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide?
The canonical SMILES for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide is Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1.O=CNC(CO)CO.
What is the InChIKey of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide?
The InChIKey is NVCLXABKZCPEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N.C4H9NO3/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;6-1-4(2-7)5-3-8/h4-10,22H,1-3H2;3-4,6-7H,1-2H2,(H,5,8).
What are the key properties of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide?
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide has a molecular weight of 420.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide is sourced from PubChem (CID 156816370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).