5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one

C23H20BrNO4 — CID 18888736

IUPAC5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCOc2ccc3ccccc3c2)c2ccc(Br)cc21
InChIInChI=1S/C23H20BrNO4/c1-15(26)14-23(28)20-13-18(24)7-9-21(20)25(22(23)27)10-11-29-19-8-6-16-4-2-3-5-17(16)12-19/h2-9,12-13,28H,10-11,14H2,1H3
InChIKeyCJKGNPBHPWMALV-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.19
Rot. Bonds6

About 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one

5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one (PubChem CID 18888736) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one
PubChem CID18888736
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Name5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one
SMILESCC(=O)CC1(O)C(=O)N(CCOc2ccc3ccccc3c2)c2ccc(Br)cc21
InChIInChI=1S/C23H20BrNO4/c1-15(26)14-23(28)20-13-18(24)7-9-21(20)25(22(23)27)10-11-29-19-8-6-16-4-2-3-5-17(16)12-19/h2-9,12-13,28H,10-11,14H2,1H3
InChIKeyCJKGNPBHPWMALV-UHFFFAOYSA-N
XLogP4.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one (CID 18888736) is 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one is CC(=O)CC1(O)C(=O)N(CCOc2ccc3ccccc3c2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one?
The InChIKey is CJKGNPBHPWMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-15(26)14-23(28)20-13-18(24)7-9-21(20)25(22(23)27)10-11-29-19-8-6-16-4-2-3-5-17(16)12-19/h2-9,12-13,28H,10-11,14H2,1H3.
What are the key properties of 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one?
5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one has a molecular weight of 454.32 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-1-(2-naphthalen-2-yloxyethyl)-3-(2-oxopropyl)indol-2-one is sourced from PubChem (CID 18888736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).