3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one

C20H20BrNO2 — CID 139255836

IUPAC3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(C(C)(C(C)=O)c2cn(C)c3cc(Br)ccc23)cc1
InChIInChI=1S/C20H20BrNO2/c1-13(23)20(2,14-5-8-16(24-4)9-6-14)18-12-22(3)19-11-15(21)7-10-17(18)19/h5-12H,1-4H3
InChIKeyAPHJADGOLPDHKH-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.84
Rot. Bonds4

About 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one

3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one (PubChem CID 139255836) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one
PubChem CID139255836
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(C(C)(C(C)=O)c2cn(C)c3cc(Br)ccc23)cc1
InChIInChI=1S/C20H20BrNO2/c1-13(23)20(2,14-5-8-16(24-4)9-6-14)18-12-22(3)19-11-15(21)7-10-17(18)19/h5-12H,1-4H3
InChIKeyAPHJADGOLPDHKH-UHFFFAOYSA-N
XLogP4.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one?
The IUPAC name of 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one (CID 139255836) is 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one?
The canonical SMILES for 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one is COc1ccc(C(C)(C(C)=O)c2cn(C)c3cc(Br)ccc23)cc1.
What is the InChIKey of 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one?
The InChIKey is APHJADGOLPDHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-13(23)20(2,14-5-8-16(24-4)9-6-14)18-12-22(3)19-11-15(21)7-10-17(18)19/h5-12H,1-4H3.
What are the key properties of 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one?
3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one has a molecular weight of 386.29 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1-methylindol-3-yl)-3-(4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 139255836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).