1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide

C14H13ClF2N2O2 — CID 141491467

IUPAC1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide
SMILESO=C(NCC(F)F)c1cn(C2COC2Cl)c2ccccc12
InChIInChI=1S/C14H13ClF2N2O2/c15-13-11(7-21-13)19-6-9(14(20)18-5-12(16)17)8-3-1-2-4-10(8)19/h1-4,6,11-13H,5,7H2,(H,18,20)
InChIKeyWBUWWOHOTZEWHZ-UHFFFAOYSA-N
MW314.72 g/mol
LogP2.77
Rot. Bonds4

About 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide

1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide (PubChem CID 141491467) has the molecular formula C14H13ClF2N2O2 and a molecular weight of 314.72 g/mol. Its IUPAC name is 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide
PubChem CID141491467
Molecular FormulaC14H13ClF2N2O2
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide
SMILESO=C(NCC(F)F)c1cn(C2COC2Cl)c2ccccc12
InChIInChI=1S/C14H13ClF2N2O2/c15-13-11(7-21-13)19-6-9(14(20)18-5-12(16)17)8-3-1-2-4-10(8)19/h1-4,6,11-13H,5,7H2,(H,18,20)
InChIKeyWBUWWOHOTZEWHZ-UHFFFAOYSA-N
XLogP2.77
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorooxetan-3-yl)-N-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]indole-3-carboxamide
CID 141491450
1-[(3R,4S)-3-hydroxyoxan-4-yl]indole-3-carboxamide
CID 140797945
5-bromo-2-chloro-N-(2,2-difluoroethyl)benzamide
CID 79079697
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-methylindole-3-carboxamide
CID 29223882
N-(3-amino-2-methylpropyl)-1-methylindole-3-carboxamide
CID 115271613
N-(3-amino-2-hydroxy-3-oxopropyl)-1-methylindole-3-carboxamide
CID 107362608
1-(2,2-difluoroethyl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide
CID 118436697
methyl 1-(oxolan-2-yl)indole-3-carboxylate
CID 122385558
N-[(4-hydroxycyclohexyl)methyl]-1-methylindole-3-carboxamide
CID 106122361
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
CID 106772538
N-ethyl-1-methylindole-3-carboxamide
CID 25348690
1-methyl-N-[[(2S)-oxan-2-yl]methyl]indole-3-carboxamide
CID 94201114

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide?
The IUPAC name of 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide (CID 141491467) is 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide?
The canonical SMILES for 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide is O=C(NCC(F)F)c1cn(C2COC2Cl)c2ccccc12.
What is the InChIKey of 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide?
The InChIKey is WBUWWOHOTZEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2/c15-13-11(7-21-13)19-6-9(14(20)18-5-12(16)17)8-3-1-2-4-10(8)19/h1-4,6,11-13H,5,7H2,(H,18,20).
What are the key properties of 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide?
1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide has a molecular weight of 314.72 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorooxetan-3-yl)-N-(2,2-difluoroethyl)indole-3-carboxamide is sourced from PubChem (CID 141491467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).