1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one

C27H25BrN2O2 — CID 102334279

IUPAC1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one
SMILESO=C1CCCCC1C1(Nc2ccc(Br)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C27H25BrN2O2/c28-20-14-16-21(17-15-20)29-27(23-11-5-7-13-25(23)31)22-10-4-6-12-24(22)30(26(27)32)18-19-8-2-1-3-9-19/h1-4,6,8-10,12,14-17,23,29H,5,7,11,13,18H2
InChIKeyGGYVOEPRZIWQKY-UHFFFAOYSA-N
MW489.41 g/mol
LogP6.06
Rot. Bonds5

About 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one

1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one (PubChem CID 102334279) has the molecular formula C27H25BrN2O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one
PubChem CID102334279
Molecular FormulaC27H25BrN2O2
Molecular Weight489.41 g/mol
Exact Mass488.11
IUPAC Name1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one
SMILESO=C1CCCCC1C1(Nc2ccc(Br)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C27H25BrN2O2/c28-20-14-16-21(17-15-20)29-27(23-11-5-7-13-25(23)31)22-10-4-6-12-24(22)30(26(27)32)18-19-8-2-1-3-9-19/h1-4,6,8-10,12,14-17,23,29H,5,7,11,13,18H2
InChIKeyGGYVOEPRZIWQKY-UHFFFAOYSA-N
XLogP6.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one?
The IUPAC name of 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one (CID 102334279) is 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one is O=C1CCCCC1C1(Nc2ccc(Br)cc2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one?
The InChIKey is GGYVOEPRZIWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O2/c28-20-14-16-21(17-15-20)29-27(23-11-5-7-13-25(23)31)22-10-4-6-12-24(22)30(26(27)32)18-19-8-2-1-3-9-19/h1-4,6,8-10,12,14-17,23,29H,5,7,11,13,18H2.
What are the key properties of 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one?
1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one has a molecular weight of 489.41 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-bromoanilino)-3-(2-oxocyclohexyl)indol-2-one is sourced from PubChem (CID 102334279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).