4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid

C31H30F4N2O6S — CID 176667572

IUPAC4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)Oc3c(F)c(F)c(S(=O)O)c(F)c3F)cc2)C1
InChIInChI=1S/C31H30F4N2O6S/c1-4-42-19-10-12-37(15-21-20-9-11-36-28(20)16(2)13-23(21)41-3)22(14-19)17-5-7-18(8-6-17)31(38)43-29-24(32)26(34)30(44(39)40)27(35)25(29)33/h5-9,11,13,19,22,36H,4,10,12,14-15H2,1-3H3,(H,39,40)/t19?,22-/m0/s1
InChIKeyKCKOEHAOSBKSQE-BPARTEKVSA-N
MW634.65 g/mol
LogP6.58
Rot. Bonds9

About 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid

4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid (PubChem CID 176667572) has the molecular formula C31H30F4N2O6S and a molecular weight of 634.65 g/mol. Its IUPAC name is 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid.

Molecular Properties

Compound Name4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid
PubChem CID176667572
Molecular FormulaC31H30F4N2O6S
Molecular Weight634.65 g/mol
Exact Mass634.18
IUPAC Name4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid
SMILESCCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)Oc3c(F)c(F)c(S(=O)O)c(F)c3F)cc2)C1
InChIInChI=1S/C31H30F4N2O6S/c1-4-42-19-10-12-37(15-21-20-9-11-36-28(20)16(2)13-23(21)41-3)22(14-19)17-5-7-18(8-6-17)31(38)43-29-24(32)26(34)30(44(39)40)27(35)25(29)33/h5-9,11,13,19,22,36H,4,10,12,14-15H2,1-3H3,(H,39,40)/t19?,22-/m0/s1
InChIKeyKCKOEHAOSBKSQE-BPARTEKVSA-N
XLogP6.58
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.65
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid?
The IUPAC name of 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid (CID 176667572) is 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid.
What is the SMILES notation for 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid?
The canonical SMILES for 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid is CCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)Oc3c(F)c(F)c(S(=O)O)c(F)c3F)cc2)C1.
What is the InChIKey of 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid?
The InChIKey is KCKOEHAOSBKSQE-BPARTEKVSA-N. The full InChI is InChI=1S/C31H30F4N2O6S/c1-4-42-19-10-12-37(15-21-20-9-11-36-28(20)16(2)13-23(21)41-3)22(14-19)17-5-7-18(8-6-17)31(38)43-29-24(32)26(34)30(44(39)40)27(35)25(29)33/h5-9,11,13,19,22,36H,4,10,12,14-15H2,1-3H3,(H,39,40)/t19?,22-/m0/s1.
What are the key properties of 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid?
4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid has a molecular weight of 634.65 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid is sourced from PubChem (CID 176667572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).