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

C22H23FN4O2 — CID 25049867

IUPAC1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea
SMILESCCn1c(-c2ccc(NC(=O)NC(C)C)c(F)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H23FN4O2/c1-5-27-20-11-15(29-4)7-8-16(20)17(12-24)21(27)14-6-9-19(18(23)10-14)26-22(28)25-13(2)3/h6-11,13H,5H2,1-4H3,(H2,25,26,28)
InChIKeyXNJIVBWSMKBBCB-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.88
Rot. Bonds5

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

1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea (PubChem CID 25049867) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea
PubChem CID25049867
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea
SMILESCCn1c(-c2ccc(NC(=O)NC(C)C)c(F)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C22H23FN4O2/c1-5-27-20-11-15(29-4)7-8-16(20)17(12-24)21(27)14-6-9-19(18(23)10-14)26-22(28)25-13(2)3/h6-11,13H,5H2,1-4H3,(H2,25,26,28)
InChIKeyXNJIVBWSMKBBCB-UHFFFAOYSA-N
XLogP4.88
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea (CID 25049867) is 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea is CCn1c(-c2ccc(NC(=O)NC(C)C)c(F)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea?
The InChIKey is XNJIVBWSMKBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-5-27-20-11-15(29-4)7-8-16(20)17(12-24)21(27)14-6-9-19(18(23)10-14)26-22(28)25-13(2)3/h6-11,13H,5H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea?
1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea has a molecular weight of 394.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]-3-propan-2-ylurea is sourced from PubChem (CID 25049867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).