diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate

C31H33NO4 — CID 15489172

IUPACdiethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C31H33NO4/c1-4-35-28(33)31(29(34)36-5-2)20-25(23-16-10-7-11-17-23)30(3)24-18-12-13-19-26(24)32(27(30)31)21-22-14-8-6-9-15-22/h6-19,25,27H,4-5,20-21H2,1-3H3/t25?,27-,30-/m1/s1
InChIKeyLBUZXUCRBGKLEQ-RHNILLBBSA-N
MW483.61 g/mol
LogP5.63
Rot. Bonds7

About diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate

diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate (PubChem CID 15489172) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
PubChem CID15489172
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Namediethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12
InChIInChI=1S/C31H33NO4/c1-4-35-28(33)31(29(34)36-5-2)20-25(23-16-10-7-11-17-23)30(3)24-18-12-13-19-26(24)32(27(30)31)21-22-14-8-6-9-15-22/h6-19,25,27H,4-5,20-21H2,1-3H3/t25?,27-,30-/m1/s1
InChIKeyLBUZXUCRBGKLEQ-RHNILLBBSA-N
XLogP5.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
The IUPAC name of diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate (CID 15489172) is diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate.
What is the SMILES notation for diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
The canonical SMILES for diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12.
What is the InChIKey of diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
The InChIKey is LBUZXUCRBGKLEQ-RHNILLBBSA-N. The full InChI is InChI=1S/C31H33NO4/c1-4-35-28(33)31(29(34)36-5-2)20-25(23-16-10-7-11-17-23)30(3)24-18-12-13-19-26(24)32(27(30)31)21-22-14-8-6-9-15-22/h6-19,25,27H,4-5,20-21H2,1-3H3/t25?,27-,30-/m1/s1.
What are the key properties of diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,8bS)-4-benzyl-8b-methyl-1-phenyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate is sourced from PubChem (CID 15489172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).