3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea

C26H32ClFN4O — CID 67785262

IUPAC3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea
SMILESCCCN(C)C(=O)NCCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H32ClFN4O/c1-3-13-30(2)26(33)29-12-16-31-14-10-19(11-15-31)24-18-32(22-7-5-21(28)6-8-22)25-17-20(27)4-9-23(24)25/h4-9,17-19H,3,10-16H2,1-2H3,(H,29,33)
InChIKeyYHYJSRDWAGYSNS-UHFFFAOYSA-N
MW471.02 g/mol
LogP5.65
Rot. Bonds7

About 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea

3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea (PubChem CID 67785262) has the molecular formula C26H32ClFN4O and a molecular weight of 471.02 g/mol. Its IUPAC name is 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea.

Molecular Properties

Compound Name3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea
PubChem CID67785262
Molecular FormulaC26H32ClFN4O
Molecular Weight471.02 g/mol
Exact Mass470.22
IUPAC Name3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea
SMILESCCCN(C)C(=O)NCCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H32ClFN4O/c1-3-13-30(2)26(33)29-12-16-31-14-10-19(11-15-31)24-18-32(22-7-5-21(28)6-8-22)25-17-20(27)4-9-23(24)25/h4-9,17-19H,3,10-16H2,1-2H3,(H,29,33)
InChIKeyYHYJSRDWAGYSNS-UHFFFAOYSA-N
XLogP5.65
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea?
The IUPAC name of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea (CID 67785262) is 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea.
What is the SMILES notation for 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea?
The canonical SMILES for 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea is CCCN(C)C(=O)NCCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1.
What is the InChIKey of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea?
The InChIKey is YHYJSRDWAGYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O/c1-3-13-30(2)26(33)29-12-16-31-14-10-19(11-15-31)24-18-32(22-7-5-21(28)6-8-22)25-17-20(27)4-9-23(24)25/h4-9,17-19H,3,10-16H2,1-2H3,(H,29,33).
What are the key properties of 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea?
3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea has a molecular weight of 471.02 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea is sourced from PubChem (CID 67785262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).