O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate

C27H25FN2O3S — CID 156570061

IUPACO-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate
SMILESCCOC(=S)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C=O)c2c1
InChIInChI=1S/C27H25FN2O3S/c1-2-32-26(34)14-19-6-3-4-9-25(19)33-16-18-12-23(21-10-11-30(17-31)24(21)13-18)22-8-5-7-20(15-29)27(22)28/h3-13,17H,2,14-16,29H2,1H3
InChIKeyATRLBGBDKCPRNZ-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.43
Rot. Bonds9

About O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate

O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate (PubChem CID 156570061) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate
PubChem CID156570061
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC NameO-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate
SMILESCCOC(=S)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C=O)c2c1
InChIInChI=1S/C27H25FN2O3S/c1-2-32-26(34)14-19-6-3-4-9-25(19)33-16-18-12-23(21-10-11-30(17-31)24(21)13-18)22-8-5-7-20(15-29)27(22)28/h3-13,17H,2,14-16,29H2,1H3
InChIKeyATRLBGBDKCPRNZ-UHFFFAOYSA-N
XLogP5.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate?
The IUPAC name of O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate (CID 156570061) is O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate.
What is the SMILES notation for O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate?
The canonical SMILES for O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate is CCOC(=S)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2ccn(C=O)c2c1.
What is the InChIKey of O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate?
The InChIKey is ATRLBGBDKCPRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-2-32-26(34)14-19-6-3-4-9-25(19)33-16-18-12-23(21-10-11-30(17-31)24(21)13-18)22-8-5-7-20(15-29)27(22)28/h3-13,17H,2,14-16,29H2,1H3.
What are the key properties of O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate?
O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate has a molecular weight of 476.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-formylindol-6-yl]methoxy]phenyl]ethanethioate is sourced from PubChem (CID 156570061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).