methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate

C30H26N2O3 — CID 162404685

IUPACmethyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate
SMILESCOC(=O)CC[C@@]12C(=O)C(c3ccccc3)=C(c3ccccc3)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C30H26N2O3/c1-35-25(33)16-18-30-28-23(22-14-8-9-15-24(22)31-28)17-19-32(30)27(21-12-6-3-7-13-21)26(29(30)34)20-10-4-2-5-11-20/h2-15,31H,16-19H2,1H3/t30-/m1/s1
InChIKeyDENKRBHZKWJQRN-SSEXGKCCSA-N
MW462.55 g/mol
LogP5.33
Rot. Bonds5

About methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate

methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate (PubChem CID 162404685) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate
PubChem CID162404685
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Namemethyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate
SMILESCOC(=O)CC[C@@]12C(=O)C(c3ccccc3)=C(c3ccccc3)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C30H26N2O3/c1-35-25(33)16-18-30-28-23(22-14-8-9-15-24(22)31-28)17-19-32(30)27(21-12-6-3-7-13-21)26(29(30)34)20-10-4-2-5-11-20/h2-15,31H,16-19H2,1H3/t30-/m1/s1
InChIKeyDENKRBHZKWJQRN-SSEXGKCCSA-N
XLogP5.33
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
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methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate?
The IUPAC name of methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate (CID 162404685) is methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate.
What is the SMILES notation for methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate?
The canonical SMILES for methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate is COC(=O)CC[C@@]12C(=O)C(c3ccccc3)=C(c3ccccc3)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate?
The InChIKey is DENKRBHZKWJQRN-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-35-25(33)16-18-30-28-23(22-14-8-9-15-24(22)31-28)17-19-32(30)27(21-12-6-3-7-13-21)26(29(30)34)20-10-4-2-5-11-20/h2-15,31H,16-19H2,1H3/t30-/m1/s1.
What are the key properties of methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate?
methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate has a molecular weight of 462.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(11bR)-1-oxo-2,3-diphenyl-6,11-dihydro-5H-indolizino[8,7-b]indol-11b-yl]propanoate is sourced from PubChem (CID 162404685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).