2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide

C22H22ClFN3O5P — CID 76663066

IUPAC2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide
SMILESCCOP(C)(=O)C(C(=O)NC=Cc1ccc([N+](=O)[O-])c(F)c1)c1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C22H22ClFN3O5P/c1-4-32-33(3,31)21(17-13-26(2)19-8-6-15(23)12-16(17)19)22(28)25-10-9-14-5-7-20(27(29)30)18(24)11-14/h5-13,21H,4H2,1-3H3,(H,25,28)
InChIKeyTXVJCANKHNZZMQ-UHFFFAOYSA-N
MW493.86 g/mol
LogP5.65
Rot. Bonds8

About 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide

2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide (PubChem CID 76663066) has the molecular formula C22H22ClFN3O5P and a molecular weight of 493.86 g/mol. Its IUPAC name is 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide
PubChem CID76663066
Molecular FormulaC22H22ClFN3O5P
Molecular Weight493.86 g/mol
Exact Mass493.10
IUPAC Name2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide
SMILESCCOP(C)(=O)C(C(=O)NC=Cc1ccc([N+](=O)[O-])c(F)c1)c1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C22H22ClFN3O5P/c1-4-32-33(3,31)21(17-13-26(2)19-8-6-15(23)12-16(17)19)22(28)25-10-9-14-5-7-20(27(29)30)18(24)11-14/h5-13,21H,4H2,1-3H3,(H,25,28)
InChIKeyTXVJCANKHNZZMQ-UHFFFAOYSA-N
XLogP5.65
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?
The IUPAC name of 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide (CID 76663066) is 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide.
What is the SMILES notation for 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?
The canonical SMILES for 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide is CCOP(C)(=O)C(C(=O)NC=Cc1ccc([N+](=O)[O-])c(F)c1)c1cn(C)c2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?
The InChIKey is TXVJCANKHNZZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN3O5P/c1-4-32-33(3,31)21(17-13-26(2)19-8-6-15(23)12-16(17)19)22(28)25-10-9-14-5-7-20(27(29)30)18(24)11-14/h5-13,21H,4H2,1-3H3,(H,25,28).
What are the key properties of 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?
2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide has a molecular weight of 493.86 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methylindol-3-yl)-2-[ethoxy(methyl)phosphoryl]-N-[2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide is sourced from PubChem (CID 76663066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).