N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid

C29H36N4O6 — CID 163326811

IUPACN-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
SMILESCCN(CC)CCCNC(=O)CN1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C27H34N4O2.C2H2O4/c1-5-30(6-2)17-11-16-28-24(32)18-31-26(20-12-7-8-13-21(20)27(31)33)25-19(3)29(4)23-15-10-9-14-22(23)25;3-1(4)2(5)6/h7-10,12-15,26H,5-6,11,16-18H2,1-4H3,(H,28,32);(H,3,4)(H,5,6)
InChIKeyITBJXAPTMBNCFY-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.04
Rot. Bonds9

About N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid

N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid (PubChem CID 163326811) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
PubChem CID163326811
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC NameN-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid
SMILESCCN(CC)CCCNC(=O)CN1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C27H34N4O2.C2H2O4/c1-5-30(6-2)17-11-16-28-24(32)18-31-26(20-12-7-8-13-21(20)27(31)33)25-19(3)29(4)23-15-10-9-14-22(23)25;3-1(4)2(5)6/h7-10,12-15,26H,5-6,11,16-18H2,1-4H3,(H,28,32);(H,3,4)(H,5,6)
InChIKeyITBJXAPTMBNCFY-UHFFFAOYSA-N
XLogP3.04
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid (CID 163326811) is N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid is CCN(CC)CCCNC(=O)CN1C(=O)c2ccccc2C1c1c(C)n(C)c2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid?
The InChIKey is ITBJXAPTMBNCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2.C2H2O4/c1-5-30(6-2)17-11-16-28-24(32)18-31-26(20-12-7-8-13-21(20)27(31)33)25-19(3)29(4)23-15-10-9-14-22(23)25;3-1(4)2(5)6/h7-10,12-15,26H,5-6,11,16-18H2,1-4H3,(H,28,32);(H,3,4)(H,5,6).
What are the key properties of N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid?
N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid has a molecular weight of 536.63 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide;oxalic acid is sourced from PubChem (CID 163326811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).