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

C21H22FN3O5 — CID 25125166

IUPACN-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOC[C@@H](O)CO)c3c(n2C)C(=O)CCC3)c(F)c1
InChIInChI=1S/C21H22FN3O5/c1-3-12-7-8-16(15(22)9-12)23-20-18(21(29)24-30-11-13(27)10-26)14-5-4-6-17(28)19(14)25(20)2/h1,7-9,13,23,26-27H,4-6,10-11H2,2H3,(H,24,29)/t13-/m0/s1
InChIKeyXDELWCVTFJFXQO-ZDUSSCGKSA-N
MW415.42 g/mol
LogP1.42
Rot. Bonds7

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

N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (PubChem CID 25125166) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
PubChem CID25125166
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC NameN-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOC[C@@H](O)CO)c3c(n2C)C(=O)CCC3)c(F)c1
InChIInChI=1S/C21H22FN3O5/c1-3-12-7-8-16(15(22)9-12)23-20-18(21(29)24-30-11-13(27)10-26)14-5-4-6-17(28)19(14)25(20)2/h1,7-9,13,23,26-27H,4-6,10-11H2,2H3,(H,24,29)/t13-/m0/s1
InChIKeyXDELWCVTFJFXQO-ZDUSSCGKSA-N
XLogP1.42
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide (CID 25125166) is N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is C#Cc1ccc(Nc2c(C(=O)NOC[C@@H](O)CO)c3c(n2C)C(=O)CCC3)c(F)c1.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
The InChIKey is XDELWCVTFJFXQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-3-12-7-8-16(15(22)9-12)23-20-18(21(29)24-30-11-13(27)10-26)14-5-4-6-17(28)19(14)25(20)2/h1,7-9,13,23,26-27H,4-6,10-11H2,2H3,(H,24,29)/t13-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide?
N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 1.42, 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-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide is sourced from PubChem (CID 25125166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).