N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide

C27H26FN3O3S — CID 4113514

IUPACN-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESCCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-34-20-13-11-19(12-14-20)30-26(32)18-35-25-17-31(24-10-6-4-8-22(24)25)16-15-29-27(33)21-7-3-5-9-23(21)28/h3-14,17H,2,15-16,18H2,1H3,(H,29,33)(H,30,32)
InChIKeyICNJSJVTDVPKGT-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.34
Rot. Bonds10

About N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide

N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 4113514) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
PubChem CID4113514
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC NameN-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESCCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-34-20-13-11-19(12-14-20)30-26(32)18-35-25-17-31(24-10-6-4-8-22(24)25)16-15-29-27(33)21-7-3-5-9-23(21)28/h3-14,17H,2,15-16,18H2,1H3,(H,29,33)(H,30,32)
InChIKeyICNJSJVTDVPKGT-UHFFFAOYSA-N
XLogP5.34
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (CID 4113514) is N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is CCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1.
What is the InChIKey of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The InChIKey is ICNJSJVTDVPKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-2-34-20-13-11-19(12-14-20)30-26(32)18-35-25-17-31(24-10-6-4-8-22(24)25)16-15-29-27(33)21-7-3-5-9-23(21)28/h3-14,17H,2,15-16,18H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 491.59 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 4113514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).