N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide

C20H18F2N2O2 — CID 162705290

IUPACN-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OCCC)cc1-c1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C20H18F2N2O2/c1-3-7-26-12-5-6-18(24-20(25)4-2)13(8-12)15-11-23-19-10-17(22)16(21)9-14(15)19/h4-6,8-11,23H,2-3,7H2,1H3,(H,24,25)
InChIKeyXDPPEUHNOQIKHS-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.03
Rot. Bonds6

About N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide

N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide (PubChem CID 162705290) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide
PubChem CID162705290
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC NameN-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OCCC)cc1-c1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C20H18F2N2O2/c1-3-7-26-12-5-6-18(24-20(25)4-2)13(8-12)15-11-23-19-10-17(22)16(21)9-14(15)19/h4-6,8-11,23H,2-3,7H2,1H3,(H,24,25)
InChIKeyXDPPEUHNOQIKHS-UHFFFAOYSA-N
XLogP5.03
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
2-oxo-N-[4-propoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 89124140
N-[4-[2-oxo-2-[(4-propoxyphenyl)methylamino]ethyl]phenyl]prop-2-enamide
CID 166421133
6-butoxy-N-(5,6-difluoro-1H-indol-3-yl)pyridine-3-carboxamide
CID 170068393
N-(2,4-difluorophenyl)-4-propoxybenzamide
CID 2295357
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
2-chloro-N-(5,6-difluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 162445135
4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 9095277
3,3-dimethyl-1-(5-propoxy-1H-indol-3-yl)butan-1-one
CID 80642952
(E)-3-(5-methylfuran-2-yl)-N-(2-methyl-4-propoxyphenyl)prop-2-enamide
CID 60540583
N-[2-(ethylamino)-4-methoxyphenyl]prop-2-enamide
CID 144945508
N-(2,4-difluorophenyl)prop-2-enamide
CID 23202681

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide (CID 162705290) is N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OCCC)cc1-c1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide?
The InChIKey is XDPPEUHNOQIKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-3-7-26-12-5-6-18(24-20(25)4-2)13(8-12)15-11-23-19-10-17(22)16(21)9-14(15)19/h4-6,8-11,23H,2-3,7H2,1H3,(H,24,25).
What are the key properties of N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide?
N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide has a molecular weight of 356.37 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-difluoro-1H-indol-3-yl)-4-propoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162705290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).