6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole

C22H25BrN2O — CID 139805683

IUPAC6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole
SMILESCOc1ccc(CCN2CCC(n3ccc4ccc(Br)cc43)CC2)cc1
InChIInChI=1S/C22H25BrN2O/c1-26-21-6-2-17(3-7-21)8-12-24-13-10-20(11-14-24)25-15-9-18-4-5-19(23)16-22(18)25/h2-7,9,15-16,20H,8,10-14H2,1H3
InChIKeyMPPYVYHNJAAROT-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.29
Rot. Bonds5

About 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole

6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole (PubChem CID 139805683) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole.

Molecular Properties

Compound Name6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole
PubChem CID139805683
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole
SMILESCOc1ccc(CCN2CCC(n3ccc4ccc(Br)cc43)CC2)cc1
InChIInChI=1S/C22H25BrN2O/c1-26-21-6-2-17(3-7-21)8-12-24-13-10-20(11-14-24)25-15-9-18-4-5-19(23)16-22(18)25/h2-7,9,15-16,20H,8,10-14H2,1H3
InChIKeyMPPYVYHNJAAROT-UHFFFAOYSA-N
XLogP5.29
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole?
The IUPAC name of 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole (CID 139805683) is 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole.
What is the SMILES notation for 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole?
The canonical SMILES for 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole is COc1ccc(CCN2CCC(n3ccc4ccc(Br)cc43)CC2)cc1.
What is the InChIKey of 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole?
The InChIKey is MPPYVYHNJAAROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-26-21-6-2-17(3-7-21)8-12-24-13-10-20(11-14-24)25-15-9-18-4-5-19(23)16-22(18)25/h2-7,9,15-16,20H,8,10-14H2,1H3.
What are the key properties of 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole?
6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole has a molecular weight of 413.36 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]indole is sourced from PubChem (CID 139805683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).