1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea

C25H31FN4O — CID 10047887

IUPAC1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C)ccc32)CC1
InChIInChI=1S/C25H31FN4O/c1-18-4-9-24-22(16-18)23(19-5-7-20(26)8-6-19)17-30(24)21-10-12-29(13-11-21)15-14-28(3)25(31)27-2/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31)
InChIKeyAVFXKVJXVWBTJZ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.66
Rot. Bonds5

About 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea

1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea (PubChem CID 10047887) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea
PubChem CID10047887
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C)ccc32)CC1
InChIInChI=1S/C25H31FN4O/c1-18-4-9-24-22(16-18)23(19-5-7-20(26)8-6-19)17-30(24)21-10-12-29(13-11-21)15-14-28(3)25(31)27-2/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31)
InChIKeyAVFXKVJXVWBTJZ-UHFFFAOYSA-N
XLogP4.66
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea?
The IUPAC name of 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea (CID 10047887) is 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea?
The canonical SMILES for 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea is CNC(=O)N(C)CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C)ccc32)CC1.
What is the InChIKey of 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea?
The InChIKey is AVFXKVJXVWBTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-18-4-9-24-22(16-18)23(19-5-7-20(26)8-6-19)17-30(24)21-10-12-29(13-11-21)15-14-28(3)25(31)27-2/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31).
What are the key properties of 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea?
1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea has a molecular weight of 422.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea is sourced from PubChem (CID 10047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).