2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone

C33H36FN2O3+ — CID 58408187

IUPAC2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4cc5ccccc5[nH]4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H35FN2O3/c1-3-39-32-17-21(16-31(38-2)33(32)22-8-11-25(34)12-9-22)20-36-15-14-26-23(10-13-29(26)36)19-30(37)28-18-24-6-4-5-7-27(24)35-28/h4-9,11-12,16-18,23,26,29,35H,3,10,13-15,19-20H2,1-2H3/p+1/t23?,26-,29+/m0/s1
InChIKeyLUFNSNLBWMDVMU-LBDMZIKYSA-O
MW527.66 g/mol
LogP5.84
Rot. Bonds9

About 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone

2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone (PubChem CID 58408187) has the molecular formula C33H36FN2O3+ and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone
PubChem CID58408187
Molecular FormulaC33H36FN2O3+
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone
SMILESCCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4cc5ccccc5[nH]4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H35FN2O3/c1-3-39-32-17-21(16-31(38-2)33(32)22-8-11-25(34)12-9-22)20-36-15-14-26-23(10-13-29(26)36)19-30(37)28-18-24-6-4-5-7-27(24)35-28/h4-9,11-12,16-18,23,26,29,35H,3,10,13-15,19-20H2,1-2H3/p+1/t23?,26-,29+/m0/s1
InChIKeyLUFNSNLBWMDVMU-LBDMZIKYSA-O
XLogP5.84
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone (CID 58408187) is 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone is CCOc1cc(C[NH+]2CC[C@H]3C(CC(=O)c4cc5ccccc5[nH]4)CC[C@H]32)cc(OC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone?
The InChIKey is LUFNSNLBWMDVMU-LBDMZIKYSA-O. The full InChI is InChI=1S/C33H35FN2O3/c1-3-39-32-17-21(16-31(38-2)33(32)22-8-11-25(34)12-9-22)20-36-15-14-26-23(10-13-29(26)36)19-30(37)28-18-24-6-4-5-7-27(24)35-28/h4-9,11-12,16-18,23,26,29,35H,3,10,13-15,19-20H2,1-2H3/p+1/t23?,26-,29+/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone?
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone has a molecular weight of 527.66 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone is sourced from PubChem (CID 58408187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).