(3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one

C28H30BNO3 — CID 154713001

IUPAC(3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one
SMILESCC1(C)OB(C[C@@]2(c3ccccc3)C(=O)N(Cc3ccccc3)c3ccccc32)OC1(C)C
InChIInChI=1S/C28H30BNO3/c1-26(2)27(3,4)33-29(32-26)20-28(22-15-9-6-10-16-22)23-17-11-12-18-24(23)30(25(28)31)19-21-13-7-5-8-14-21/h5-18H,19-20H2,1-4H3/t28-/m0/s1
InChIKeyVJXCRBIJSAIDDV-NDEPHWFRSA-N
MW439.36 g/mol
LogP5.61
Rot. Bonds5

About (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one

(3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one (PubChem CID 154713001) has the molecular formula C28H30BNO3 and a molecular weight of 439.36 g/mol. Its IUPAC name is (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one
PubChem CID154713001
Molecular FormulaC28H30BNO3
Molecular Weight439.36 g/mol
Exact Mass439.23
IUPAC Name(3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one
SMILESCC1(C)OB(C[C@@]2(c3ccccc3)C(=O)N(Cc3ccccc3)c3ccccc32)OC1(C)C
InChIInChI=1S/C28H30BNO3/c1-26(2)27(3,4)33-29(32-26)20-28(22-15-9-6-10-16-22)23-17-11-12-18-24(23)30(25(28)31)19-21-13-7-5-8-14-21/h5-18H,19-20H2,1-4H3/t28-/m0/s1
InChIKeyVJXCRBIJSAIDDV-NDEPHWFRSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
1-benzyl-3,3-dimethylindole-2-thione
CID 848846
(3R,4'R)-1-benzyl-4'-methylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 132554346
CID 102130135
CID 102130135
1-benzyl-3-(iodomethyl)-3-phenyl-5-(trifluoromethyl)indol-2-one
CID 138984763
1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione
CID 22149443
(3S)-1-benzyl-3-hydroxy-3-[(2R)-2-hydroxypropyl]indol-2-one
CID 9177438
1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
CID 2802496
1-benzyl-3-[(tert-butyldiazenyl)methyl]-3-hydroxyindol-2-one
CID 102100128
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one (CID 154713001) is (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one is CC1(C)OB(C[C@@]2(c3ccccc3)C(=O)N(Cc3ccccc3)c3ccccc32)OC1(C)C.
What is the InChIKey of (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one?
The InChIKey is VJXCRBIJSAIDDV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30BNO3/c1-26(2)27(3,4)33-29(32-26)20-28(22-15-9-6-10-16-22)23-17-11-12-18-24(23)30(25(28)31)19-21-13-7-5-8-14-21/h5-18H,19-20H2,1-4H3/t28-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one?
(3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one has a molecular weight of 439.36 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-phenyl-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]indol-2-one is sourced from PubChem (CID 154713001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).