N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide

C19H21FIN3O5 — CID 25124153

IUPACN-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2
InChIInChI=1S/C19H21FIN3O5/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(21)7-13(14)20/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m0/s1
InChIKeyWRVBDJLAGINJKL-NSHDSACASA-N
MW517.30 g/mol
LogP2.05
Rot. Bonds7

About N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide

N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (PubChem CID 25124153) has the molecular formula C19H21FIN3O5 and a molecular weight of 517.30 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
PubChem CID25124153
Molecular FormulaC19H21FIN3O5
Molecular Weight517.30 g/mol
Exact Mass517.05
IUPAC NameN-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2
InChIInChI=1S/C19H21FIN3O5/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(21)7-13(14)20/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m0/s1
InChIKeyWRVBDJLAGINJKL-NSHDSACASA-N
XLogP2.05
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.30
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (CID 25124153) is N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2c1C(=O)CCC2.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The InChIKey is WRVBDJLAGINJKL-NSHDSACASA-N. The full InChI is InChI=1S/C19H21FIN3O5/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(21)7-13(14)20/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide has a molecular weight of 517.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is sourced from PubChem (CID 25124153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).