1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide

C26H21F3N2O2 — CID 42807293

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
SMILESC=CCOc1cccc2c1cc(C(=O)NCc1ccc(F)cc1)n2Cc1ccc(F)c(F)c1
InChIInChI=1S/C26H21F3N2O2/c1-2-12-33-25-5-3-4-23-20(25)14-24(26(32)30-15-17-6-9-19(27)10-7-17)31(23)16-18-8-11-21(28)22(29)13-18/h2-11,13-14H,1,12,15-16H2,(H,30,32)
InChIKeyFNFFRHVNLYQDFO-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.60
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide (PubChem CID 42807293) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
PubChem CID42807293
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
SMILESC=CCOc1cccc2c1cc(C(=O)NCc1ccc(F)cc1)n2Cc1ccc(F)c(F)c1
InChIInChI=1S/C26H21F3N2O2/c1-2-12-33-25-5-3-4-23-20(25)14-24(26(32)30-15-17-6-9-19(27)10-7-17)31(23)16-18-8-11-21(28)22(29)13-18/h2-11,13-14H,1,12,15-16H2,(H,30,32)
InChIKeyFNFFRHVNLYQDFO-UHFFFAOYSA-N
XLogP5.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-prop-2-enoxy-N-propylindole-2-carboxamide
CID 42805833
N-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667137
N-tert-butyl-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667127
N-[(2R)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127425
N-[(2S)-butan-2-yl]-1-[(4-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 93127426
4-prop-2-enoxy-N-(2-pyridin-2-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 42667040
[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 42667209
N-(furan-2-ylmethyl)-1-[(2-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42807262
N-butyl-1-[(2-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667169
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(3-fluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667050
1-[(Z)-but-2-enyl]-N-(2-methylpropyl)-4-prop-2-enoxyindole-2-carboxamide
CID 42807253
(4-benzylpiperazin-1-yl)-[1-[(2,6-difluorophenyl)methyl]-4-prop-2-enoxyindol-2-yl]methanone
CID 42667216

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide (CID 42807293) is 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide is C=CCOc1cccc2c1cc(C(=O)NCc1ccc(F)cc1)n2Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide?
The InChIKey is FNFFRHVNLYQDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-2-12-33-25-5-3-4-23-20(25)14-24(26(32)30-15-17-6-9-19(27)10-7-17)31(23)16-18-8-11-21(28)22(29)13-18/h2-11,13-14H,1,12,15-16H2,(H,30,32).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide is sourced from PubChem (CID 42807293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).