2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide

C20H20FN3O4 — CID 25124156

IUPAC2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CCC3)c(F)c1
InChIInChI=1S/C20H20FN3O4/c1-3-12-7-8-15(14(21)11-12)22-19-17(20(27)23-28-10-9-25)13-5-4-6-16(26)18(13)24(19)2/h1,7-8,11,22,25H,4-6,9-10H2,2H3,(H,23,27)
InChIKeyVOAIONKVOGCMIC-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.06
Rot. Bonds6

About 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide

2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (PubChem CID 25124156) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.

Molecular Properties

Compound Name2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
PubChem CID25124156
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CCC3)c(F)c1
InChIInChI=1S/C20H20FN3O4/c1-3-12-7-8-15(14(21)11-12)22-19-17(20(27)23-28-10-9-25)13-5-4-6-16(26)18(13)24(19)2/h1,7-8,11,22,25H,4-6,9-10H2,2H3,(H,23,27)
InChIKeyVOAIONKVOGCMIC-UHFFFAOYSA-N
XLogP2.06
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25125166
N-[(2R)-2,4-dihydroxybutoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124822
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
CID 144761820
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
3-(2-fluoro-4-methylanilino)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbohydrazide
CID 123593181
2-(4-ethynyl-2-fluoroanilino)-3,4-difluoro-N-(2-hydroxyethoxy)-5-[[methoxy(propanoyl)amino]methyl]benzamide
CID 59348009
CID 89010523
CID 89010523
6-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-5-methyl-2-(morpholin-4-ylmethyl)-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 123951183
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxymethyl)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
CID 123271402
3-fluoro-4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-2-oxo-1-azabicyclo[4.2.0]octa-3,5-diene-5-carboxamide
CID 42606558
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The IUPAC name of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (CID 25124156) is 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.
What is the SMILES notation for 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The canonical SMILES for 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CCC3)c(F)c1.
What is the InChIKey of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The InChIKey is VOAIONKVOGCMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-3-12-7-8-15(14(21)11-12)22-19-17(20(27)23-28-10-9-25)13-5-4-6-16(26)18(13)24(19)2/h1,7-8,11,22,25H,4-6,9-10H2,2H3,(H,23,27).
What are the key properties of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is sourced from PubChem (CID 25124156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).