N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

C28H30N4O4 — CID 41398300

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H30N4O4/c1-31(2)22-10-7-20(8-11-22)24(32-14-13-19-5-3-4-6-23(19)32)18-29-27(33)28(34)30-21-9-12-25-26(17-21)36-16-15-35-25/h3-12,17,24H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t24-/m1/s1
InChIKeyMYKQDEBGGJRSCH-XMMPIXPASA-N
MW486.57 g/mol
LogP3.38
Rot. Bonds6

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (PubChem CID 41398300) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
PubChem CID41398300
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCc3ccccc32)cc1
InChIInChI=1S/C28H30N4O4/c1-31(2)22-10-7-20(8-11-22)24(32-14-13-19-5-3-4-6-23(19)32)18-29-27(33)28(34)30-21-9-12-25-26(17-21)36-16-15-35-25/h3-12,17,24H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t24-/m1/s1
InChIKeyMYKQDEBGGJRSCH-XMMPIXPASA-N
XLogP3.38
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.38
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-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-phenyloxamide
CID 18583742
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(4-nitrophenyl)oxamide
CID 18583744
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 18583728
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'-(1-phenylethyl)oxamide
CID 43996860
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20962715
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]-2-methylpropanamide
CID 7497558
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7497585
[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
CID 7497567

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The IUPAC name of 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) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCc3ccccc32)cc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The InChIKey is MYKQDEBGGJRSCH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N4O4/c1-31(2)22-10-7-20(8-11-22)24(32-14-13-19-5-3-4-6-23(19)32)18-29-27(33)28(34)30-21-9-12-25-26(17-21)36-16-15-35-25/h3-12,17,24H,13-16,18H2,1-2H3,(H,29,33)(H,30,34)/t24-/m1/s1.
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide has a molecular weight of 486.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is sourced from PubChem (CID 41398300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).