N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide

C20H22F2N2O — CID 170318329

IUPACN-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(C=CC3CCC(F)(F)CC3)cn(C)c2c1
InChIInChI=1S/C20H22F2N2O/c1-3-19(25)23-16-6-7-17-15(13-24(2)18(17)12-16)5-4-14-8-10-20(21,22)11-9-14/h3-7,12-14H,1,8-11H2,2H3,(H,23,25)
InChIKeyOKQUBOQXVFPBSO-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.14
Rot. Bonds4

About N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide

N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide (PubChem CID 170318329) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide
PubChem CID170318329
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC NameN-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(C=CC3CCC(F)(F)CC3)cn(C)c2c1
InChIInChI=1S/C20H22F2N2O/c1-3-19(25)23-16-6-7-17-15(13-24(2)18(17)12-16)5-4-14-8-10-20(21,22)11-9-14/h3-7,12-14H,1,8-11H2,2H3,(H,23,25)
InChIKeyOKQUBOQXVFPBSO-UHFFFAOYSA-N
XLogP5.14
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.14
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-ethylindol-5-yl]prop-2-enamide
CID 170318362
N-[3-(2-cyclohexylethenyl)-1-methylindol-5-yl]prop-2-enamide
CID 170318336
N-(3-bromo-1-methylindazol-6-yl)prop-2-enamide
CID 166431642
N-[6-methyl-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]-3-pyridinyl]prop-2-enamide
CID 156741272
N-[5-[(E)-2-cyclohexylethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide
CID 176938808
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-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169187001
N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911607
N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911786
N-(1,4-dimethyl-2-oxo-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 139021191
N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
CID 169260730
N-[1-acetyl-3-[2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
CID 170318354

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide (CID 170318329) is N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(C=CC3CCC(F)(F)CC3)cn(C)c2c1.
What is the InChIKey of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide?
The InChIKey is OKQUBOQXVFPBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-3-19(25)23-16-6-7-17-15(13-24(2)18(17)12-16)5-4-14-8-10-20(21,22)11-9-14/h3-7,12-14H,1,8-11H2,2H3,(H,23,25).
What are the key properties of N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide?
N-[3-[2-(4,4-difluorocyclohexyl)ethenyl]-1-methylindol-6-yl]prop-2-enamide has a molecular weight of 344.41 g/mol, XLogP of 5.14, 4 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-methylindol-6-yl]prop-2-enamide is sourced from PubChem (CID 170318329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).