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

C25H31FN4O — CID 10093723

IUPAC3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea
SMILESCc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCNC(=O)N(C)C)CC1
InChIInChI=1S/C25H31FN4O/c1-18-4-9-24-22(16-18)23(19-5-7-20(26)8-6-19)17-30(24)21-10-13-29(14-11-21)15-12-27-25(31)28(2)3/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31)
InChIKeyBYYHVUKATBOAAS-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.66
Rot. Bonds5

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

3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea (PubChem CID 10093723) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea
PubChem CID10093723
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea
SMILESCc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCNC(=O)N(C)C)CC1
InChIInChI=1S/C25H31FN4O/c1-18-4-9-24-22(16-18)23(19-5-7-20(26)8-6-19)17-30(24)21-10-13-29(14-11-21)15-12-27-25(31)28(2)3/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31)
InChIKeyBYYHVUKATBOAAS-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 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea (CID 10093723) is 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea is Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCNC(=O)N(C)C)CC1.
What is the InChIKey of 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea?
The InChIKey is BYYHVUKATBOAAS-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)21-10-13-29(14-11-21)15-12-27-25(31)28(2)3/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31).
What are the key properties of 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea?
3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-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 3-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 10093723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).