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

C27H37NO8 — CID 11813128

IUPACdiethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
SMILESCCOC(=O)C(CCN1c2ccccc2[C@]2(C)CCC(C(=O)OCC)(C(=O)OCC)[C@H]12)C(=O)OCC
InChIInChI=1S/C27H37NO8/c1-6-33-21(29)18(22(30)34-7-2)14-17-28-20-13-11-10-12-19(20)26(5)15-16-27(23(26)28,24(31)35-8-3)25(32)36-9-4/h10-13,18,23H,6-9,14-17H2,1-5H3/t23-,26+/m1/s1
InChIKeyFLKXYMYJCZZOCS-BVAGGSTKSA-N
MW503.59 g/mol
LogP3.17
Rot. Bonds11

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

diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate (PubChem CID 11813128) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
PubChem CID11813128
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Namediethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate
SMILESCCOC(=O)C(CCN1c2ccccc2[C@]2(C)CCC(C(=O)OCC)(C(=O)OCC)[C@H]12)C(=O)OCC
InChIInChI=1S/C27H37NO8/c1-6-33-21(29)18(22(30)34-7-2)14-17-28-20-13-11-10-12-19(20)26(5)15-16-27(23(26)28,24(31)35-8-3)25(32)36-9-4/h10-13,18,23H,6-9,14-17H2,1-5H3/t23-,26+/m1/s1
InChIKeyFLKXYMYJCZZOCS-BVAGGSTKSA-N
XLogP3.17
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
The IUPAC name of diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate (CID 11813128) is diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate.
What is the SMILES notation for diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
The canonical SMILES for diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate is CCOC(=O)C(CCN1c2ccccc2[C@]2(C)CCC(C(=O)OCC)(C(=O)OCC)[C@H]12)C(=O)OCC.
What is the InChIKey of diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
The InChIKey is FLKXYMYJCZZOCS-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H37NO8/c1-6-33-21(29)18(22(30)34-7-2)14-17-28-20-13-11-10-12-19(20)26(5)15-16-27(23(26)28,24(31)35-8-3)25(32)36-9-4/h10-13,18,23H,6-9,14-17H2,1-5H3/t23-,26+/m1/s1.
What are the key properties of diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate?
diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate has a molecular weight of 503.59 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,8bS)-4-(4-ethoxy-3-ethoxycarbonyl-4-oxobutyl)-8b-methyl-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarboxylate is sourced from PubChem (CID 11813128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).