bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate

C40H42N4O4 — CID 66678641

IUPACbis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate
SMILESCc1c(C)n(CC(CNc2ccccc2)OC(=O)C(=O)OC(CNc2ccccc2)Cn2c(C)c(C)c3ccccc32)c2ccccc12
InChIInChI=1S/C40H42N4O4/c1-27-29(3)43(37-21-13-11-19-35(27)37)25-33(23-41-31-15-7-5-8-16-31)47-39(45)40(46)48-34(24-42-32-17-9-6-10-18-32)26-44-30(4)28(2)36-20-12-14-22-38(36)44/h5-22,33-34,41-42H,23-26H2,1-4H3
InChIKeyQROGOHLIPCQHBD-UHFFFAOYSA-N
MW642.80 g/mol
LogP7.58
Rot. Bonds12

About bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate

bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate (PubChem CID 66678641) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate
PubChem CID66678641
Molecular FormulaC40H42N4O4
Molecular Weight642.80 g/mol
Exact Mass642.32
IUPAC Namebis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate
SMILESCc1c(C)n(CC(CNc2ccccc2)OC(=O)C(=O)OC(CNc2ccccc2)Cn2c(C)c(C)c3ccccc32)c2ccccc12
InChIInChI=1S/C40H42N4O4/c1-27-29(3)43(37-21-13-11-19-35(27)37)25-33(23-41-31-15-7-5-8-16-31)47-39(45)40(46)48-34(24-42-32-17-9-6-10-18-32)26-44-30(4)28(2)36-20-12-14-22-38(36)44/h5-22,33-34,41-42H,23-26H2,1-4H3
InChIKeyQROGOHLIPCQHBD-UHFFFAOYSA-N
XLogP7.58
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate?
The IUPAC name of bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate (CID 66678641) is bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate.
What is the SMILES notation for bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate?
The canonical SMILES for bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate is Cc1c(C)n(CC(CNc2ccccc2)OC(=O)C(=O)OC(CNc2ccccc2)Cn2c(C)c(C)c3ccccc32)c2ccccc12.
What is the InChIKey of bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate?
The InChIKey is QROGOHLIPCQHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O4/c1-27-29(3)43(37-21-13-11-19-35(27)37)25-33(23-41-31-15-7-5-8-16-31)47-39(45)40(46)48-34(24-42-32-17-9-6-10-18-32)26-44-30(4)28(2)36-20-12-14-22-38(36)44/h5-22,33-34,41-42H,23-26H2,1-4H3.
What are the key properties of bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate?
bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate has a molecular weight of 642.80 g/mol, XLogP of 7.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-anilino-3-(2,3-dimethylindol-1-yl)propan-2-yl] oxalate is sourced from PubChem (CID 66678641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).