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

C22H28N4O3 — CID 40890318

IUPACN-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1
InChIInChI=1S/C22H28N4O3/c1-25(2)20(15-5-10-19-16(13-15)11-12-26(19)3)14-23-21(27)22(28)24-17-6-8-18(29-4)9-7-17/h5-10,13,20H,11-12,14H2,1-4H3,(H,23,27)(H,24,28)/t20-/m1/s1
InChIKeyXMKMVKBJGQSSNP-HXUWFJFHSA-N
MW396.49 g/mol
LogP2.05
Rot. Bonds6

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

N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide (PubChem CID 40890318) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
PubChem CID40890318
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1
InChIInChI=1S/C22H28N4O3/c1-25(2)20(15-5-10-19-16(13-15)11-12-26(19)3)14-23-21(27)22(28)24-17-6-8-18(29-4)9-7-17/h5-10,13,20H,11-12,14H2,1-4H3,(H,23,27)(H,24,28)/t20-/m1/s1
InChIKeyXMKMVKBJGQSSNP-HXUWFJFHSA-N
XLogP2.05
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(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-(2-methoxyethyl)oxamide
CID 40890350
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'-(2,3-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
N-[2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N'-(2-methoxyphenyl)oxamide
CID 16802064
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
CID 52996681
N'-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 40890360
N'-cycloheptyl-N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]oxamide
CID 40890450
N'-(4-chlorophenyl)-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]oxamide
CID 90582509
N'-(3-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802024

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide (CID 40890318) is N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide?
The InChIKey is XMKMVKBJGQSSNP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(2)20(15-5-10-19-16(13-15)11-12-26(19)3)14-23-21(27)22(28)24-17-6-8-18(29-4)9-7-17/h5-10,13,20H,11-12,14H2,1-4H3,(H,23,27)(H,24,28)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide?
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide has a molecular weight of 396.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-N'-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 40890318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).