N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide

C21H24F2N2O — CID 170318362

IUPACN-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C=CC1CCC(F)(F)CC1)cn2CC
InChIInChI=1S/C21H24F2N2O/c1-3-20(26)24-17-7-8-19-18(13-17)16(14-25(19)4-2)6-5-15-9-11-21(22,23)12-10-15/h3,5-8,13-15H,1,4,9-12H2,2H3,(H,24,26)
InChIKeyBCXIEOGHZOASRJ-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.62
Rot. Bonds5

About N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide

N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide (PubChem CID 170318362) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide
PubChem CID170318362
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC NameN-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)c(C=CC1CCC(F)(F)CC1)cn2CC
InChIInChI=1S/C21H24F2N2O/c1-3-20(26)24-17-7-8-19-18(13-17)16(14-25(19)4-2)6-5-15-9-11-21(22,23)12-10-15/h3,5-8,13-15H,1,4,9-12H2,2H3,(H,24,26)
InChIKeyBCXIEOGHZOASRJ-UHFFFAOYSA-N
XLogP5.62
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide
CID 170318329
N-[3-(2-cyclohexylethenyl)-1-methylindol-5-yl]prop-2-enamide
CID 170318336
5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 174226668
N-[1-acetyl-3-[2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
CID 170318354
N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
CID 169260730
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
N-[6-methyl-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]-3-pyridinyl]prop-2-enamide
CID 156741272
N-[3-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687872
N-[4-fluoro-7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 167544733
N-[1-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazol-5-yl]prop-2-enamide
CID 166414496
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
N-[5-[(E)-2-cyclohexylethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 176938808

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide (CID 170318362) is N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)c(C=CC1CCC(F)(F)CC1)cn2CC.
What is the InChIKey of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide?
The InChIKey is BCXIEOGHZOASRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-3-20(26)24-17-7-8-19-18(13-17)16(14-25(19)4-2)6-5-15-9-11-21(22,23)12-10-15/h3,5-8,13-15H,1,4,9-12H2,2H3,(H,24,26).
What are the key properties of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide?
N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide has a molecular weight of 358.43 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-ethylindol-5-yl]prop-2-enamide is sourced from PubChem (CID 170318362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).