1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one

C27H25NO3 — CID 17077719

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(C3CCc4ccccc4C3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C27H25NO3/c1-17-11-12-20(18(2)15-17)16-28-24-10-6-5-9-22(24)27(31,26(28)30)23-14-13-19-7-3-4-8-21(19)25(23)29/h3-12,15,23,31H,13-14,16H2,1-2H3
InChIKeyDIIFNDPJQHZWAP-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.48
Rot. Bonds3

About 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one

1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one (PubChem CID 17077719) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
PubChem CID17077719
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one
SMILESCc1ccc(CN2C(=O)C(O)(C3CCc4ccccc4C3=O)c3ccccc32)c(C)c1
InChIInChI=1S/C27H25NO3/c1-17-11-12-20(18(2)15-17)16-28-24-10-6-5-9-22(24)27(31,26(28)30)23-14-13-19-7-3-4-8-21(19)25(23)29/h3-12,15,23,31H,13-14,16H2,1-2H3
InChIKeyDIIFNDPJQHZWAP-UHFFFAOYSA-N
XLogP4.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one (CID 17077719) is 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one is Cc1ccc(CN2C(=O)C(O)(C3CCc4ccccc4C3=O)c3ccccc32)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
The InChIKey is DIIFNDPJQHZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-17-11-12-20(18(2)15-17)16-28-24-10-6-5-9-22(24)27(31,26(28)30)23-14-13-19-7-3-4-8-21(19)25(23)29/h3-12,15,23,31H,13-14,16H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one?
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one has a molecular weight of 411.50 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)indol-2-one is sourced from PubChem (CID 17077719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).