dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate

C30H28N2O4 — CID 101062797

IUPACdimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C(=O)OC)Cc3c([nH]c4ccccc34)C(c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C30H28N2O4/c1-35-28(33)23-18-30(29(34)36-2)17-22-21-15-9-10-16-24(21)31-25(22)27(20-13-7-4-8-14-20)32(30)26(23)19-11-5-3-6-12-19/h3-16,23,26-27,31H,17-18H2,1-2H3/t23-,26-,27?,30-/m1/s1
InChIKeyKKACTIYJEVYYJC-QJWDZKDTSA-N
MW480.56 g/mol
LogP4.96
Rot. Bonds4

About dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate

dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate (PubChem CID 101062797) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate
PubChem CID101062797
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Namedimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C(=O)OC)Cc3c([nH]c4ccccc34)C(c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C30H28N2O4/c1-35-28(33)23-18-30(29(34)36-2)17-22-21-15-9-10-16-24(21)31-25(22)27(20-13-7-4-8-14-20)32(30)26(23)19-11-5-3-6-12-19/h3-16,23,26-27,31H,17-18H2,1-2H3/t23-,26-,27?,30-/m1/s1
InChIKeyKKACTIYJEVYYJC-QJWDZKDTSA-N
XLogP4.96
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate (CID 101062797) is dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(C(=O)OC)Cc3c([nH]c4ccccc34)C(c3ccccc3)N2[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate?
The InChIKey is KKACTIYJEVYYJC-QJWDZKDTSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-35-28(33)23-18-30(29(34)36-2)17-22-21-15-9-10-16-24(21)31-25(22)27(20-13-7-4-8-14-20)32(30)26(23)19-11-5-3-6-12-19/h3-16,23,26-27,31H,17-18H2,1-2H3/t23-,26-,27?,30-/m1/s1.
What are the key properties of dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate?
dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate has a molecular weight of 480.56 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3aS)-1,10-diphenyl-1,2,3,4,9,10-hexahydroindolizino[6,7-b]indole-2,3a-dicarboxylate is sourced from PubChem (CID 101062797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).