N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

C28H30N4O4 — CID 18583728

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H30N4O4/c1-31(2)22-10-8-21(9-11-22)24(32-14-13-20-5-3-4-6-23(20)32)17-30-28(34)27(33)29-16-19-7-12-25-26(15-19)36-18-35-25/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWKFJDOGDWVVUBB-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.02
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (PubChem CID 18583728) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
PubChem CID18583728
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H30N4O4/c1-31(2)22-10-8-21(9-11-22)24(32-14-13-20-5-3-4-6-23(20)32)17-30-28(34)27(33)29-16-19-7-12-25-26(15-19)36-18-35-25/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyWKFJDOGDWVVUBB-UHFFFAOYSA-N
XLogP3.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 16813104
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 41398300
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(furan-2-ylmethyl)oxamide
CID 43996831
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-propan-2-yloxamide
CID 7645478
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-phenyloxamide
CID 18583742
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylpropanamide
CID 7497558
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996860
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7497585
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
CID 7497560
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(4-nitrophenyl)oxamide
CID 18583744

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (CID 18583728) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is CN(C)c1ccc(C(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCc3ccccc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The InChIKey is WKFJDOGDWVVUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-31(2)22-10-8-21(9-11-22)24(32-14-13-20-5-3-4-6-23(20)32)17-30-28(34)27(33)29-16-19-7-12-25-26(15-19)36-18-35-25/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide has a molecular weight of 486.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is sourced from PubChem (CID 18583728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).