diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate

C23H22FNO4 — CID 134961886

IUPACdiethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3N(C(=O)OCC)[C@@]12/C=C/c1cccc(F)c1
InChIInChI=1S/C23H22FNO4/c1-3-28-21(26)20-19-17-10-5-6-11-18(17)25(22(27)29-4-2)23(19,20)13-12-15-8-7-9-16(24)14-15/h5-14,19-20H,3-4H2,1-2H3/b13-12+/t19-,20+,23-/m1/s1
InChIKeyHUKZOUGLAAHKAM-KUTKNCKESA-N
MW395.43 g/mol
LogP4.53
Rot. Bonds5

About diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate

diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate (PubChem CID 134961886) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
PubChem CID134961886
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Namediethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2c3ccccc3N(C(=O)OCC)[C@@]12/C=C/c1cccc(F)c1
InChIInChI=1S/C23H22FNO4/c1-3-28-21(26)20-19-17-10-5-6-11-18(17)25(22(27)29-4-2)23(19,20)13-12-15-8-7-9-16(24)14-15/h5-14,19-20H,3-4H2,1-2H3/b13-12+/t19-,20+,23-/m1/s1
InChIKeyHUKZOUGLAAHKAM-KUTKNCKESA-N
XLogP4.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3-(4-fluorobenzoyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
CID 132456743
ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-3-[(E)-3-phenylprop-2-enoyl]-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1-carboxylate
CID 134786443
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-(2-fluorophenyl)-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138965107
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-3-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138965110
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966090
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-5-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966304
methyl (1R,1aS,6bS)-2-(2,2-dimethylpropanoyl)-4-fluoro-1-phenyl-1a,6b-dihydrocyclopropa[b]indole-1-carboxylate
CID 138966305
methyl 2-acetyl-1-(3-fluorophenyl)-6b-methyl-1aH-cyclopropa[b]indole-1-carboxylate
CID 146168158
3-O-butyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 132462917
3-O-but-3-enyl 1-O-ethyl (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 134786294
1-O-ethyl 3-O-(2-methylpropyl) (1R,3aS,9bS)-5-(cyclopropylmethyl)-3a-methyl-4-oxo-2,9b-dihydro-1H-pyrrolo[2,3-c]quinoline-1,3-dicarboxylate
CID 134786398

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate (CID 134961886) is diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2c3ccccc3N(C(=O)OCC)[C@@]12/C=C/c1cccc(F)c1.
What is the InChIKey of diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The InChIKey is HUKZOUGLAAHKAM-KUTKNCKESA-N. The full InChI is InChI=1S/C23H22FNO4/c1-3-28-21(26)20-19-17-10-5-6-11-18(17)25(22(27)29-4-2)23(19,20)13-12-15-8-7-9-16(24)14-15/h5-14,19-20H,3-4H2,1-2H3/b13-12+/t19-,20+,23-/m1/s1.
What are the key properties of diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,1aR,6bS)-1a-[(E)-2-(3-fluorophenyl)ethenyl]-1,6b-dihydrocyclopropa[b]indole-1,2-dicarboxylate is sourced from PubChem (CID 134961886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).