propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate

C22H22FN3O3 — CID 25051660

IUPACpropan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate
SMILESCCn1c(-c2ccc(NC(=O)OC(C)C)c(F)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H22FN3O3/c1-5-26-20-11-15(28-4)7-8-16(20)17(12-24)21(26)14-6-9-19(18(23)10-14)25-22(27)29-13(2)3/h6-11,13H,5H2,1-4H3,(H,25,27)
InChIKeyXKLVIPHLIPXCSO-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.30
Rot. Bonds5

About propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate

propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate (PubChem CID 25051660) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate
PubChem CID25051660
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namepropan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate
SMILESCCn1c(-c2ccc(NC(=O)OC(C)C)c(F)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H22FN3O3/c1-5-26-20-11-15(28-4)7-8-16(20)17(12-24)21(26)14-6-9-19(18(23)10-14)25-22(27)29-13(2)3/h6-11,13H,5H2,1-4H3,(H,25,27)
InChIKeyXKLVIPHLIPXCSO-UHFFFAOYSA-N
XLogP5.30
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate (CID 25051660) is propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate is CCn1c(-c2ccc(NC(=O)OC(C)C)c(F)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate?
The InChIKey is XKLVIPHLIPXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-5-26-20-11-15(28-4)7-8-16(20)17(12-24)21(26)14-6-9-19(18(23)10-14)25-22(27)29-13(2)3/h6-11,13H,5H2,1-4H3,(H,25,27).
What are the key properties of propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate?
propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate has a molecular weight of 395.43 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 25051660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).