N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide

C23H27FN4O2 — CID 40890634

IUPACN'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(F)c3)N3CCCC3)ccc21
InChIInChI=1S/C23H27FN4O2/c1-27-12-9-17-13-16(7-8-20(17)27)21(28-10-2-3-11-28)15-25-22(29)23(30)26-19-6-4-5-18(24)14-19/h4-8,13-14,21H,2-3,9-12,15H2,1H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyCGTSHYYVZCFWRA-OAQYLSRUSA-N
MW410.49 g/mol
LogP2.71
Rot. Bonds5

About N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide

N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 40890634) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID40890634
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC NameN'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(F)c3)N3CCCC3)ccc21
InChIInChI=1S/C23H27FN4O2/c1-27-12-9-17-13-16(7-8-20(17)27)21(28-10-2-3-11-28)15-25-22(29)23(30)26-19-6-4-5-18(24)14-19/h4-8,13-14,21H,2-3,9-12,15H2,1H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyCGTSHYYVZCFWRA-OAQYLSRUSA-N
XLogP2.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-acetamidophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 51641005
N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N'-phenyloxamide
CID 51449135
N'-(2,4-difluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 51640989
N'-(3-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802024
N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802078
N'-(3-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949294
N'-(3-methoxyphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949298
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948045
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948047
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948069
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 51640961
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide (CID 40890634) is N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide is CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(F)c3)N3CCCC3)ccc21.
What is the InChIKey of N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is CGTSHYYVZCFWRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-27-12-9-17-13-16(7-8-20(17)27)21(28-10-2-3-11-28)15-25-22(29)23(30)26-19-6-4-5-18(24)14-19/h4-8,13-14,21H,2-3,9-12,15H2,1H3,(H,25,29)(H,26,30)/t21-/m1/s1.
What are the key properties of N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide?
N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 410.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 40890634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).