N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide

C21H28N4O2S — CID 7179407

IUPACN'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21
InChIInChI=1S/C21H28N4O2S/c1-24(2)12-6-11-22-20(26)21(27)23-15-18(19-9-5-14-28-19)25-13-10-16-7-3-4-8-17(16)25/h3-5,7-9,14,18H,6,10-13,15H2,1-2H3,(H,22,26)(H,23,27)/t18-/m1/s1
InChIKeyILAGISOMWLFICY-GOSISDBHSA-N
MW400.55 g/mol
LogP2.04
Rot. Bonds8

About N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide

N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide (PubChem CID 7179407) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
PubChem CID7179407
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21
InChIInChI=1S/C21H28N4O2S/c1-24(2)12-6-11-22-20(26)21(27)23-15-18(19-9-5-14-28-19)25-13-10-16-7-3-4-8-17(16)25/h3-5,7-9,14,18H,6,10-13,15H2,1-2H3,(H,22,26)(H,23,27)/t18-/m1/s1
InChIKeyILAGISOMWLFICY-GOSISDBHSA-N
XLogP2.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7179412
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7526173
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-methyloxamide
CID 41181013
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 7179568
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41181009
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(2,6-dimethylphenyl)oxamide
CID 7179544
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(2-methoxyphenyl)oxamide
CID 7179549
1-tert-butyl-3-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea
CID 7179244
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7179487
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 41181059
N'-(2-chlorophenyl)-N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577798
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 41181020

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide?
The IUPAC name of N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide (CID 7179407) is N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide.
What is the SMILES notation for N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide?
The canonical SMILES for N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide is CN(C)CCCNC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21.
What is the InChIKey of N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide?
The InChIKey is ILAGISOMWLFICY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-24(2)12-6-11-22-20(26)21(27)23-15-18(19-9-5-14-28-19)25-13-10-16-7-3-4-8-17(16)25/h3-5,7-9,14,18H,6,10-13,15H2,1-2H3,(H,22,26)(H,23,27)/t18-/m1/s1.
What are the key properties of N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide?
N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide has a molecular weight of 400.55 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide is sourced from PubChem (CID 7179407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).