1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one

C25H20ClNO3 — CID 66522994

IUPAC1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
SMILESO=C1c2ccccc2CCC1C1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C25H20ClNO3/c26-18-11-13-22-21(14-18)25(30,24(29)27(22)15-16-6-2-1-3-7-16)20-12-10-17-8-4-5-9-19(17)23(20)28/h1-9,11,13-14,20,30H,10,12,15H2
InChIKeyZYAYJMIHRVQVMD-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.52
Rot. Bonds3

About 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one

1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one (PubChem CID 66522994) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
PubChem CID66522994
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
SMILESO=C1c2ccccc2CCC1C1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C25H20ClNO3/c26-18-11-13-22-21(14-18)25(30,24(29)27(22)15-16-6-2-1-3-7-16)20-12-10-17-8-4-5-9-19(17)23(20)28/h1-9,11,13-14,20,30H,10,12,15H2
InChIKeyZYAYJMIHRVQVMD-UHFFFAOYSA-N
XLogP4.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The IUPAC name of 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one (CID 66522994) is 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one.
What is the SMILES notation for 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The canonical SMILES for 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one is O=C1c2ccccc2CCC1C1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The InChIKey is ZYAYJMIHRVQVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c26-18-11-13-22-21(14-18)25(30,24(29)27(22)15-16-6-2-1-3-7-16)20-12-10-17-8-4-5-9-19(17)23(20)28/h1-9,11,13-14,20,30H,10,12,15H2.
What are the key properties of 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one has a molecular weight of 417.89 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one is sourced from PubChem (CID 66522994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).