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

C18H19BrFN3O4 — CID 25124479

IUPAC2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2
InChIInChI=1S/C18H19BrFN3O4/c1-23-16-11(3-2-4-14(16)25)15(18(26)22-27-8-7-24)17(23)21-13-6-5-10(19)9-12(13)20/h5-6,9,21,24H,2-4,7-8H2,1H3,(H,22,26)
InChIKeyWYHWXTSOAYMJSV-UHFFFAOYSA-N
MW440.27 g/mol
LogP2.84
Rot. Bonds6

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

2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (PubChem CID 25124479) has the molecular formula C18H19BrFN3O4 and a molecular weight of 440.27 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
PubChem CID25124479
Molecular FormulaC18H19BrFN3O4
Molecular Weight440.27 g/mol
Exact Mass439.05
IUPAC Name2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2
InChIInChI=1S/C18H19BrFN3O4/c1-23-16-11(3-2-4-14(16)25)15(18(26)22-27-8-7-24)17(23)21-13-6-5-10(19)9-12(13)20/h5-6,9,21,24H,2-4,7-8H2,1H3,(H,22,26)
InChIKeyWYHWXTSOAYMJSV-UHFFFAOYSA-N
XLogP2.84
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 52.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (CID 25124479) is 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The InChIKey is WYHWXTSOAYMJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O4/c1-23-16-11(3-2-4-14(16)25)15(18(26)22-27-8-7-24)17(23)21-13-6-5-10(19)9-12(13)20/h5-6,9,21,24H,2-4,7-8H2,1H3,(H,22,26).
What are the key properties of 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide has a molecular weight of 440.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is sourced from PubChem (CID 25124479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).