N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

C21H21FN2O3 — CID 166420865

IUPACN-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)NC1CCc2cc(F)c(OC)cc21
InChIInChI=1S/C21H21FN2O3/c1-3-20(25)23-17-7-5-4-6-14(17)11-21(26)24-18-9-8-13-10-16(22)19(27-2)12-15(13)18/h3-7,10,12,18H,1,8-9,11H2,2H3,(H,23,25)(H,24,26)
InChIKeyDZAABZSWDXOVOT-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.31
Rot. Bonds6

About N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166420865) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166420865
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC NameN-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)NC1CCc2cc(F)c(OC)cc21
InChIInChI=1S/C21H21FN2O3/c1-3-20(25)23-17-7-5-4-6-14(17)11-21(26)24-18-9-8-13-10-16(22)19(27-2)12-15(13)18/h3-7,10,12,18H,1,8-9,11H2,2H3,(H,23,25)(H,24,26)
InChIKeyDZAABZSWDXOVOT-UHFFFAOYSA-N
XLogP3.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(4-fluorophenyl)acetamide
CID 110399683
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyphenyl)propanamide
CID 110399723
5-fluoro-6-methoxy-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 126986909
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(2-methoxyethyl)phenyl]urea
CID 126793549
N-[2-[2-[4-(2-methoxyphenoxy)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420737
N-[2-[2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420107
N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-4-(1-methylindol-3-yl)butanamide
CID 125429552
N-(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)-2-(4-methyl-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidin-5-yl)acetamide
CID 146122288
N-[(1S)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-indol-3-yl)propanamide
CID 125430344
N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-2-indol-1-ylacetamide
CID 125432031
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-methylbenzamide
CID 110399663
methyl 3-[[2-(2-methylphenyl)acetyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 67547074

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166420865) is N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1CC(=O)NC1CCc2cc(F)c(OC)cc21.
What is the InChIKey of N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is DZAABZSWDXOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-3-20(25)23-17-7-5-4-6-14(17)11-21(26)24-18-9-8-13-10-16(22)19(27-2)12-15(13)18/h3-7,10,12,18H,1,8-9,11H2,2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 368.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-fluoro-6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166420865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).