methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate

C20H16F3N3O3 — CID 25051830

IUPACmethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCn1c(-c2ccc(NC(=O)OC)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H16F3N3O3/c1-3-26-17-10-14(29-20(21,22)23)8-9-15(17)16(11-24)18(26)12-4-6-13(7-5-12)25-19(27)28-2/h4-10H,3H2,1-2H3,(H,25,27)
InChIKeyVPSHELBIYJTWJM-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.28
Rot. Bonds4

About methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate

methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 25051830) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
PubChem CID25051830
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Namemethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
SMILESCCn1c(-c2ccc(NC(=O)OC)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C20H16F3N3O3/c1-3-26-17-10-14(29-20(21,22)23)8-9-15(17)16(11-24)18(26)12-4-6-13(7-5-12)25-19(27)28-2/h4-10H,3H2,1-2H3,(H,25,27)
InChIKeyVPSHELBIYJTWJM-UHFFFAOYSA-N
XLogP5.28
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate (CID 25051830) is methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate is CCn1c(-c2ccc(NC(=O)OC)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is VPSHELBIYJTWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-3-26-17-10-14(29-20(21,22)23)8-9-15(17)16(11-24)18(26)12-4-6-13(7-5-12)25-19(27)28-2/h4-10H,3H2,1-2H3,(H,25,27).
What are the key properties of methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate?
methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 403.36 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 25051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).