1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one

C23H18BrNO2 — CID 51035323

IUPAC1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one
SMILESO=C(CC1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H18BrNO2/c24-18-12-10-16(11-13-18)15-25-21-9-5-4-8-19(21)20(23(25)27)14-22(26)17-6-2-1-3-7-17/h1-13,20H,14-15H2
InChIKeyBCRMJZOQQHCJSA-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.35
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one

1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one (PubChem CID 51035323) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one
PubChem CID51035323
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one
SMILESO=C(CC1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C23H18BrNO2/c24-18-12-10-16(11-13-18)15-25-21-9-5-4-8-19(21)20(23(25)27)14-22(26)17-6-2-1-3-7-17/h1-13,20H,14-15H2
InChIKeyBCRMJZOQQHCJSA-UHFFFAOYSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one (CID 51035323) is 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one is O=C(CC1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one?
The InChIKey is BCRMJZOQQHCJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2/c24-18-12-10-16(11-13-18)15-25-21-9-5-4-8-19(21)20(23(25)27)14-22(26)17-6-2-1-3-7-17/h1-13,20H,14-15H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one?
1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one has a molecular weight of 420.31 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-phenacyl-3H-indol-2-one is sourced from PubChem (CID 51035323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).