2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate

C35H41F2N3O2S — CID 24936962

IUPAC2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C35H41F2N3O2S/c1-4-32-34(25-16-19-39(20-17-25)18-5-23-43-30-13-8-27(36)9-14-30)31-15-10-28(37)24-33(31)40(32)29-11-6-26(7-12-29)35(41)42-22-21-38(2)3/h6-15,24-25H,4-5,16-23H2,1-3H3
InChIKeyHSJJTXOWMGWRMW-UHFFFAOYSA-N
MW605.80 g/mol
LogP7.55
Rot. Bonds12

About 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate

2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate (PubChem CID 24936962) has the molecular formula C35H41F2N3O2S and a molecular weight of 605.80 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
PubChem CID24936962
Molecular FormulaC35H41F2N3O2S
Molecular Weight605.80 g/mol
Exact Mass605.29
IUPAC Name2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)OCCN(C)C)cc1
InChIInChI=1S/C35H41F2N3O2S/c1-4-32-34(25-16-19-39(20-17-25)18-5-23-43-30-13-8-27(36)9-14-30)31-15-10-28(37)24-33(31)40(32)29-11-6-26(7-12-29)35(41)42-22-21-38(2)3/h6-15,24-25H,4-5,16-23H2,1-3H3
InChIKeyHSJJTXOWMGWRMW-UHFFFAOYSA-N
XLogP7.55
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate (CID 24936962) is 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)OCCN(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
The InChIKey is HSJJTXOWMGWRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N3O2S/c1-4-32-34(25-16-19-39(20-17-25)18-5-23-43-30-13-8-27(36)9-14-30)31-15-10-28(37)24-33(31)40(32)29-11-6-26(7-12-29)35(41)42-22-21-38(2)3/h6-15,24-25H,4-5,16-23H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate?
2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate has a molecular weight of 605.80 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate is sourced from PubChem (CID 24936962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).