3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile

C14H12F2N2O2 — CID 107918644

IUPAC3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(C(=O)CCOCC(F)F)c12
InChIInChI=1S/C14H12F2N2O2/c15-13(16)8-20-5-4-12(19)10-7-18-11-3-1-2-9(6-17)14(10)11/h1-3,7,13,18H,4-5,8H2
InChIKeyZZPAPLSSDZWTSC-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.89
Rot. Bonds6

About 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile

3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile (PubChem CID 107918644) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
PubChem CID107918644
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(C(=O)CCOCC(F)F)c12
InChIInChI=1S/C14H12F2N2O2/c15-13(16)8-20-5-4-12(19)10-7-18-11-3-1-2-9(6-17)14(10)11/h1-3,7,13,18H,4-5,8H2
InChIKeyZZPAPLSSDZWTSC-UHFFFAOYSA-N
XLogP2.89
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile (CID 107918644) is 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile is N#Cc1cccc2[nH]cc(C(=O)CCOCC(F)F)c12.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile?
The InChIKey is ZZPAPLSSDZWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-13(16)8-20-5-4-12(19)10-7-18-11-3-1-2-9(6-17)14(10)11/h1-3,7,13,18H,4-5,8H2.
What are the key properties of 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile?
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile has a molecular weight of 278.26 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile is sourced from PubChem (CID 107918644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).