N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide

C22H27FN4O2 — CID 40890360

IUPACN'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N(C)C)ccc21
InChIInChI=1S/C22H27FN4O2/c1-26(2)20(16-6-9-19-17(12-16)10-11-27(19)3)14-25-22(29)21(28)24-13-15-4-7-18(23)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyORIWLNXWBZWCLZ-FQEVSTJZSA-N
MW398.48 g/mol
LogP1.85
Rot. Bonds6

About N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide

N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide (PubChem CID 40890360) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide
PubChem CID40890360
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide
SMILESCN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N(C)C)ccc21
InChIInChI=1S/C22H27FN4O2/c1-26(2)20(16-6-9-19-17(12-16)10-11-27(19)3)14-25-22(29)21(28)24-13-15-4-7-18(23)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyORIWLNXWBZWCLZ-FQEVSTJZSA-N
XLogP1.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.85
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-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 51449111
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-fluorophenyl)oxamide
CID 40890402
N'-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-(2-methoxyethyl)oxamide
CID 40890350
N'-cycloheptyl-N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]oxamide
CID 40890450
N'-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 30576158
N-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2-methoxyphenyl)oxamide
CID 40890480
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 40890318
5-bromo-N-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]furan-2-carboxamide
CID 40890080
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 40890464
N-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 40890372
(1S)-1-(4-fluorophenyl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]ethanamine
CID 81351126
N-[(4-methoxyphenyl)methyl]-N'-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 16801998

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide (CID 40890360) is N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide is CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N(C)C)ccc21.
What is the InChIKey of N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is ORIWLNXWBZWCLZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-26(2)20(16-6-9-19-17(12-16)10-11-27(19)3)14-25-22(29)21(28)24-13-15-4-7-18(23)8-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide?
N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 398.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 40890360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).