N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

C21H20F2N2O2 — CID 91138796

IUPACN-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2c(C)[nH]c3c(F)ccc(F)c23)cc1
InChIInChI=1S/C21H20F2N2O2/c1-13-16(20-17(22)8-9-18(23)21(20)25-13)11-12-24-19(26)10-5-14-3-6-15(27-2)7-4-14/h3-10,25H,11-12H2,1-2H3,(H,24,26)
InChIKeySHPFNMGQJJVGFJ-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.14
Rot. Bonds6

About N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 91138796) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID91138796
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC NameN-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCc2c(C)[nH]c3c(F)ccc(F)c23)cc1
InChIInChI=1S/C21H20F2N2O2/c1-13-16(20-17(22)8-9-18(23)21(20)25-13)11-12-24-19(26)10-5-14-3-6-15(27-2)7-4-14/h3-10,25H,11-12H2,1-2H3,(H,24,26)
InChIKeySHPFNMGQJJVGFJ-UHFFFAOYSA-N
XLogP4.14
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.14
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

(E)-3-(4-aminophenyl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 89218836
(E)-3-[4-(dimethylamino)phenyl]-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]prop-2-enamide
CID 25160176
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71499417
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-3-[3-(piperazin-1-ylmethyl)phenyl]prop-2-enamide
CID 69174813
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-3-(4-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 15023572
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 91138796) is N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NCCc2c(C)[nH]c3c(F)ccc(F)c23)cc1.
What is the InChIKey of N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is SHPFNMGQJJVGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c1-13-16(20-17(22)8-9-18(23)21(20)25-13)11-12-24-19(26)10-5-14-3-6-15(27-2)7-4-14/h3-10,25H,11-12H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 370.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 91138796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).