N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide

C26H25FN2O4S — CID 2156519

IUPACN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCSc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25FN2O4S/c1-31-21-14-17(15-22(32-2)24(21)33-3)26(30)28-12-13-34-25-19-6-4-5-7-20(19)29-23(25)16-8-10-18(27)11-9-16/h4-11,14-15,29H,12-13H2,1-3H3,(H,28,30)
InChIKeyJECKLPBVVSTJGG-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.52
Rot. Bonds9

About N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide

N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 2156519) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID2156519
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC NameN-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCSc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25FN2O4S/c1-31-21-14-17(15-22(32-2)24(21)33-3)26(30)28-12-13-34-25-19-6-4-5-7-20(19)29-23(25)16-8-10-18(27)11-9-16/h4-11,14-15,29H,12-13H2,1-3H3,(H,28,30)
InChIKeyJECKLPBVVSTJGG-UHFFFAOYSA-N
XLogP5.52
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide (CID 2156519) is N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCSc2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is JECKLPBVVSTJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-31-21-14-17(15-22(32-2)24(21)33-3)26(30)28-12-13-34-25-19-6-4-5-7-20(19)29-23(25)16-8-10-18(27)11-9-16/h4-11,14-15,29H,12-13H2,1-3H3,(H,28,30).
What are the key properties of N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide?
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 480.56 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2156519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).