1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one

C20H19BrClNO — CID 11047765

IUPAC1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12
InChIInChI=1S/C20H19BrClNO/c1-2-3-4-20(24)18-13-23(12-14-5-8-16(22)9-6-14)19-10-7-15(21)11-17(18)19/h5-11,13H,2-4,12H2,1H3
InChIKeyWPAKTWDKQDEKFJ-UHFFFAOYSA-N
MW404.74 g/mol
LogP6.48
Rot. Bonds6

About 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one

1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one (PubChem CID 11047765) has the molecular formula C20H19BrClNO and a molecular weight of 404.74 g/mol. Its IUPAC name is 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one
PubChem CID11047765
Molecular FormulaC20H19BrClNO
Molecular Weight404.74 g/mol
Exact Mass403.03
IUPAC Name1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one
SMILESCCCCC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12
InChIInChI=1S/C20H19BrClNO/c1-2-3-4-20(24)18-13-23(12-14-5-8-16(22)9-6-14)19-10-7-15(21)11-17(18)19/h5-11,13H,2-4,12H2,1H3
InChIKeyWPAKTWDKQDEKFJ-UHFFFAOYSA-N
XLogP6.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one?
The IUPAC name of 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one (CID 11047765) is 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one.
What is the SMILES notation for 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one?
The canonical SMILES for 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one is CCCCC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12.
What is the InChIKey of 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one?
The InChIKey is WPAKTWDKQDEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO/c1-2-3-4-20(24)18-13-23(12-14-5-8-16(22)9-6-14)19-10-7-15(21)11-17(18)19/h5-11,13H,2-4,12H2,1H3.
What are the key properties of 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one?
1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one has a molecular weight of 404.74 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one is sourced from PubChem (CID 11047765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).