1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea

C25H21FN4O2 — CID 174201449

IUPAC1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
SMILESN#Cc1ccc(CC(NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H21FN4O2/c26-20-9-11-21(12-10-20)28-25(32)29-22(15-17-5-7-18(16-27)8-6-17)24(31)30-14-13-19-3-1-2-4-23(19)30/h1-12,22H,13-15H2,(H2,28,29,32)
InChIKeyZVHTWRPQYTXGOD-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.02
Rot. Bonds5

About 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea

1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 174201449) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
PubChem CID174201449
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
SMILESN#Cc1ccc(CC(NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H21FN4O2/c26-20-9-11-21(12-10-20)28-25(32)29-22(15-17-5-7-18(16-27)8-6-17)24(31)30-14-13-19-3-1-2-4-23(19)30/h1-12,22H,13-15H2,(H2,28,29,32)
InChIKeyZVHTWRPQYTXGOD-UHFFFAOYSA-N
XLogP4.02
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea (CID 174201449) is 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea is N#Cc1ccc(CC(NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is ZVHTWRPQYTXGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c26-20-9-11-21(12-10-20)28-25(32)29-22(15-17-5-7-18(16-27)8-6-17)24(31)30-14-13-19-3-1-2-4-23(19)30/h1-12,22H,13-15H2,(H2,28,29,32).
What are the key properties of 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea?
1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 428.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyanophenyl)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 174201449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).