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

C19H21BrFN3O5 — CID 25124159

IUPAC2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2
InChIInChI=1S/C19H21BrFN3O5/c1-24-17-12(3-2-4-15(17)27)16(19(28)23-29-9-11(26)8-25)18(24)22-14-6-5-10(20)7-13(14)21/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m1/s1
InChIKeyWSLOVPWTBFBTEQ-LLVKDONJSA-N
MW470.30 g/mol
LogP2.20
Rot. Bonds7

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

2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (PubChem CID 25124159) has the molecular formula C19H21BrFN3O5 and a molecular weight of 470.30 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
PubChem CID25124159
Molecular FormulaC19H21BrFN3O5
Molecular Weight470.30 g/mol
Exact Mass469.06
IUPAC Name2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESCn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2
InChIInChI=1S/C19H21BrFN3O5/c1-24-17-12(3-2-4-15(17)27)16(19(28)23-29-9-11(26)8-25)18(24)22-14-6-5-10(20)7-13(14)21/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m1/s1
InChIKeyWSLOVPWTBFBTEQ-LLVKDONJSA-N
XLogP2.20
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (CID 25124159) is 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CCC2.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The InChIKey is WSLOVPWTBFBTEQ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21BrFN3O5/c1-24-17-12(3-2-4-15(17)27)16(19(28)23-29-9-11(26)8-25)18(24)22-14-6-5-10(20)7-13(14)21/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m1/s1.
What are the key properties of 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide has a molecular weight of 470.30 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-N-[(2R)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is sourced from PubChem (CID 25124159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).