N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

C25H27N3O3S — CID 41181009

IUPACN'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H27N3O3S/c1-31-20-10-8-18(9-11-20)12-14-26-24(29)25(30)27-17-22(23-7-4-16-32-23)28-15-13-19-5-2-3-6-21(19)28/h2-11,16,22H,12-15,17H2,1H3,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyGDPHGKZLALRGAJ-QFIPXVFZSA-N
MW449.58 g/mol
LogP3.34
Rot. Bonds8

About N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide

N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (PubChem CID 41181009) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
PubChem CID41181009
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H27N3O3S/c1-31-20-10-8-18(9-11-20)12-14-26-24(29)25(30)27-17-22(23-7-4-16-32-23)28-15-13-19-5-2-3-6-21(19)28/h2-11,16,22H,12-15,17H2,1H3,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyGDPHGKZLALRGAJ-QFIPXVFZSA-N
XLogP3.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-(4-methoxyphenyl)propanamide
CID 7179343
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7179487
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41180935
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7179412
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-methyloxamide
CID 41181013
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577792
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(2-methoxyphenyl)oxamide
CID 7179549
N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7179407
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2,4-dimethoxybenzamide
CID 8613496
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 41181049
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 7179568
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(2,6-dimethylphenyl)oxamide
CID 7179544

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide (CID 41181009) is N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc32)cc1.
What is the InChIKey of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
The InChIKey is GDPHGKZLALRGAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-31-20-10-8-18(9-11-20)12-14-26-24(29)25(30)27-17-22(23-7-4-16-32-23)28-15-13-19-5-2-3-6-21(19)28/h2-11,16,22H,12-15,17H2,1H3,(H,26,29)(H,27,30)/t22-/m0/s1.
What are the key properties of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide?
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide has a molecular weight of 449.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 41181009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).