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

C26H32ClFN4O — CID 10322519

IUPAC1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H32ClFN4O/c1-18(2)29-26(33)30(3)14-15-31-12-10-19(11-13-31)24-17-32(22-7-5-21(28)6-8-22)25-16-20(27)4-9-23(24)25/h4-9,16-19H,10-15H2,1-3H3,(H,29,33)
InChIKeyOOQIOHUDMXBFGA-UHFFFAOYSA-N
MW471.02 g/mol
LogP5.65
Rot. Bonds6

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

1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea (PubChem CID 10322519) has the molecular formula C26H32ClFN4O and a molecular weight of 471.02 g/mol. Its IUPAC name is 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea
PubChem CID10322519
Molecular FormulaC26H32ClFN4O
Molecular Weight471.02 g/mol
Exact Mass470.22
IUPAC Name1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1
InChIInChI=1S/C26H32ClFN4O/c1-18(2)29-26(33)30(3)14-15-31-12-10-19(11-13-31)24-17-32(22-7-5-21(28)6-8-22)25-16-20(27)4-9-23(24)25/h4-9,16-19H,10-15H2,1-3H3,(H,29,33)
InChIKeyOOQIOHUDMXBFGA-UHFFFAOYSA-N
XLogP5.65
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea (CID 10322519) is 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1.
What is the InChIKey of 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea?
The InChIKey is OOQIOHUDMXBFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O/c1-18(2)29-26(33)30(3)14-15-31-12-10-19(11-13-31)24-17-32(22-7-5-21(28)6-8-22)25-16-20(27)4-9-23(24)25/h4-9,16-19H,10-15H2,1-3H3,(H,29,33).
What are the key properties of 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea?
1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 471.02 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 10322519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).