2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate

C22H22FN3O3 — CID 25052013

IUPAC2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OCCF)cc3)n(CC)c2c1
InChIInChI=1S/C22H22FN3O3/c1-3-26-20-13-17(28-4-2)9-10-18(20)19(14-24)21(26)15-5-7-16(8-6-15)25-22(27)29-12-11-23/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,27)
InChIKeyYTKRIIJWSGPXDA-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.12
Rot. Bonds7

About 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate

2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate (PubChem CID 25052013) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate
PubChem CID25052013
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OCCF)cc3)n(CC)c2c1
InChIInChI=1S/C22H22FN3O3/c1-3-26-20-13-17(28-4-2)9-10-18(20)19(14-24)21(26)15-5-7-16(8-6-15)25-22(27)29-12-11-23/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,27)
InChIKeyYTKRIIJWSGPXDA-UHFFFAOYSA-N
XLogP5.12
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-2-sulfonamide
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N-[4-[3-cyano-6-(difluoromethoxy)-1-ethyl-indol-2-yl]phenyl]propane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate?
The IUPAC name of 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate (CID 25052013) is 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate?
The canonical SMILES for 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate is CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)OCCF)cc3)n(CC)c2c1.
What is the InChIKey of 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate?
The InChIKey is YTKRIIJWSGPXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-26-20-13-17(28-4-2)9-10-18(20)19(14-24)21(26)15-5-7-16(8-6-15)25-22(27)29-12-11-23/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,27).
What are the key properties of 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate?
2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate has a molecular weight of 395.43 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 25052013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).