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

C34H38FN2O3+ — CID 161026849

IUPAC2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C34H37FN2O3/c1-3-39-32-17-22(18-33(40-4-2)34(32)23-9-12-26(35)13-10-23)21-37-16-15-27-24(11-14-30(27)37)20-31(38)29-19-25-7-5-6-8-28(25)36-29/h5-10,12-13,17-19,24,27,30,36H,3-4,11,14-16,20-21H2,1-2H3/p+1/t24?,27-,30+/m0/s1
InChIKeyTZCCANGHGXXJEX-AEYATMGSSA-O
MW541.69 g/mol
LogP6.23
Rot. Bonds10

About 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone (PubChem CID 161026849) has the molecular formula C34H38FN2O3+ and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone
PubChem CID161026849
Molecular FormulaC34H38FN2O3+
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C34H37FN2O3/c1-3-39-32-17-22(18-33(40-4-2)34(32)23-9-12-26(35)13-10-23)21-37-16-15-27-24(11-14-30(27)37)20-31(38)29-19-25-7-5-6-8-28(25)36-29/h5-10,12-13,17-19,24,27,30,36H,3-4,11,14-16,20-21H2,1-2H3/p+1/t24?,27-,30+/m0/s1
InChIKeyTZCCANGHGXXJEX-AEYATMGSSA-O
XLogP6.23
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-1-ium-4-yl]-1-(1H-indol-2-yl)ethanone (CID 161026849) is 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 TZCCANGHGXXJEX-AEYATMGSSA-O. The full InChI is InChI=1S/C34H37FN2O3/c1-3-39-32-17-22(18-33(40-4-2)34(32)23-9-12-26(35)13-10-23)21-37-16-15-27-24(11-14-30(27)37)20-31(38)29-19-25-7-5-6-8-28(25)36-29/h5-10,12-13,17-19,24,27,30,36H,3-4,11,14-16,20-21H2,1-2H3/p+1/t24?,27-,30+/m0/s1.
What are the key properties of 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 541.69 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]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 161026849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).