ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate

C33H36FNO6 — CID 134961869

IUPACethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)C=C(OC(C)=O)C(C)(C)[C@H](c1ccc(F)cc1)[C@H]2CC(OC(C)=O)=C(C)C
InChIInChI=1S/C33H36FNO6/c1-8-39-32(38)35-27-12-10-9-11-24(27)25-18-29(41-21(5)37)33(6,7)30(22-13-15-23(34)16-14-22)26(31(25)35)17-28(19(2)3)40-20(4)36/h9-16,18,26,30H,8,17H2,1-7H3/t26-,30-/m1/s1
InChIKeyDKCXBPILHQNZGG-PDDLMNHVSA-N
MW561.65 g/mol
LogP7.84
Rot. Bonds6

About ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate

ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate (PubChem CID 134961869) has the molecular formula C33H36FNO6 and a molecular weight of 561.65 g/mol. Its IUPAC name is ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate
PubChem CID134961869
Molecular FormulaC33H36FNO6
Molecular Weight561.65 g/mol
Exact Mass561.25
IUPAC Nameethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate
SMILESCCOC(=O)n1c2c(c3ccccc31)C=C(OC(C)=O)C(C)(C)[C@H](c1ccc(F)cc1)[C@H]2CC(OC(C)=O)=C(C)C
InChIInChI=1S/C33H36FNO6/c1-8-39-32(38)35-27-12-10-9-11-24(27)25-18-29(41-21(5)37)33(6,7)30(22-13-15-23(34)16-14-22)26(31(25)35)17-28(19(2)3)40-20(4)36/h9-16,18,26,30H,8,17H2,1-7H3/t26-,30-/m1/s1
InChIKeyDKCXBPILHQNZGG-PDDLMNHVSA-N
XLogP7.84
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate with MolForge

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Related Compounds

(S)-tert-butyl 2-(3,5-dimethylphenyl)-5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-3-(1-hydroxypropan-2-yl)-1H-indole-1-carboxylate
CID 53323237
Tert-butyl 3-(2-hydroxyethyl)-2-phenylindole-1-carboxylate
CID 135075035
tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[(2S)-3-methoxy-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 152177130
1-(4-Fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-4-yl)indole
CID 153565076
Tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 153619996
Tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-(3-methoxy-2-methyl-3-oxopropyl)indole-1-carboxylate
CID 154941584
Tert-butyl 5,7-difluoro-2-(4-fluorophenyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
CID 170130132
2-[5-Fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]ethyl cyclopropanecarboxylate
CID 175398511
9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate
CID 12762685
[2-(2,2-dimethylpropanoyloxymethyl)-4,9-dimethyl-3,4-dihydro-1H-carbazol-2-yl]methyl 2,2-dimethylpropanoate
CID 101402242
tert-butyl 10-phenyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
CID 101566117
tert-butyl 10-[dimethyl(phenyl)silyl]-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
CID 102105815

Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate?
The IUPAC name of ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate (CID 134961869) is ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate.
What is the SMILES notation for ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate?
The canonical SMILES for ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate is CCOC(=O)n1c2c(c3ccccc31)C=C(OC(C)=O)C(C)(C)[C@H](c1ccc(F)cc1)[C@H]2CC(OC(C)=O)=C(C)C.
What is the InChIKey of ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate?
The InChIKey is DKCXBPILHQNZGG-PDDLMNHVSA-N. The full InChI is InChI=1S/C33H36FNO6/c1-8-39-32(38)35-27-12-10-9-11-24(27)25-18-29(41-21(5)37)33(6,7)30(22-13-15-23(34)16-14-22)26(31(25)35)17-28(19(2)3)40-20(4)36/h9-16,18,26,30H,8,17H2,1-7H3/t26-,30-/m1/s1.
What are the key properties of ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate?
ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate has a molecular weight of 561.65 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7S)-9-acetyloxy-6-(2-acetyloxy-3-methylbut-2-enyl)-7-(4-fluorophenyl)-8,8-dimethyl-6,7-dihydrocyclohepta[b]indole-5-carboxylate is sourced from PubChem (CID 134961869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).