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

C22H18BrNO — CID 139259092

IUPAC3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one
SMILESO=C1C(Cc2ccccc2)c2ccccc2N1Cc1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO/c23-18-12-10-17(11-13-18)15-24-21-9-5-4-8-19(21)20(22(24)25)14-16-6-2-1-3-7-16/h1-13,20H,14-15H2
InChIKeyZRJGZWGIRVIXJA-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.32
Rot. Bonds4

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

3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one (PubChem CID 139259092) has the molecular formula C22H18BrNO and a molecular weight of 392.30 g/mol. Its IUPAC name is 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one
PubChem CID139259092
Molecular FormulaC22H18BrNO
Molecular Weight392.30 g/mol
Exact Mass391.06
IUPAC Name3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one
SMILESO=C1C(Cc2ccccc2)c2ccccc2N1Cc1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO/c23-18-12-10-17(11-13-18)15-24-21-9-5-4-8-19(21)20(22(24)25)14-16-6-2-1-3-7-16/h1-13,20H,14-15H2
InChIKeyZRJGZWGIRVIXJA-UHFFFAOYSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one?
The IUPAC name of 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one (CID 139259092) is 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one.
What is the SMILES notation for 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one?
The canonical SMILES for 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one is O=C1C(Cc2ccccc2)c2ccccc2N1Cc1ccc(Br)cc1.
What is the InChIKey of 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one?
The InChIKey is ZRJGZWGIRVIXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO/c23-18-12-10-17(11-13-18)15-24-21-9-5-4-8-19(21)20(22(24)25)14-16-6-2-1-3-7-16/h1-13,20H,14-15H2.
What are the key properties of 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one?
3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one has a molecular weight of 392.30 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-bromophenyl)methyl]-3H-indol-2-one is sourced from PubChem (CID 139259092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).