1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one

C28H21NO3 — CID 134845634

IUPAC1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one
SMILESCOc1cccc2cc(C#CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)ccc12
InChIInChI=1S/C28H21NO3/c1-32-26-13-7-10-22-18-20(14-15-23(22)26)16-17-28(31)24-11-5-6-12-25(24)29(27(28)30)19-21-8-3-2-4-9-21/h2-15,18,31H,19H2,1H3
InChIKeyYNPLANPNUGGPSC-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.63
Rot. Bonds3

About 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one

1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one (PubChem CID 134845634) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one
PubChem CID134845634
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one
SMILESCOc1cccc2cc(C#CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)ccc12
InChIInChI=1S/C28H21NO3/c1-32-26-13-7-10-22-18-20(14-15-23(22)26)16-17-28(31)24-11-5-6-12-25(24)29(27(28)30)19-21-8-3-2-4-9-21/h2-15,18,31H,19H2,1H3
InChIKeyYNPLANPNUGGPSC-UHFFFAOYSA-N
XLogP4.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
1-benzyl-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)ethynyl]indol-2-one
CID 102365931
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
2-(1-benzyl-4-methoxy-3-methyl-2-oxoindol-3-yl)acetic acid
CID 175312070
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40873011
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indol-2-one
CID 40823341
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766
3-[3-(3-aminophenyl)prop-2-ynyl]-1-benzyl-3-methylindol-2-one
CID 132565539
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444539
5-methoxynaphthalene-2-carbonitrile
CID 22243517
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one?
The IUPAC name of 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one (CID 134845634) is 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one.
What is the SMILES notation for 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one?
The canonical SMILES for 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one is COc1cccc2cc(C#CC3(O)C(=O)N(Cc4ccccc4)c4ccccc43)ccc12.
What is the InChIKey of 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one?
The InChIKey is YNPLANPNUGGPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3/c1-32-26-13-7-10-22-18-20(14-15-23(22)26)16-17-28(31)24-11-5-6-12-25(24)29(27(28)30)19-21-8-3-2-4-9-21/h2-15,18,31H,19H2,1H3.
What are the key properties of 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one?
1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one has a molecular weight of 419.48 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-3-[2-(5-methoxynaphthalen-2-yl)ethynyl]indol-2-one is sourced from PubChem (CID 134845634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).