1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one

C18H26BNO3 — CID 131746912

IUPAC1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2c1N(C)C(=O)C2(C)C
InChIInChI=1S/C18H26BNO3/c1-11-13(19-22-17(4,5)18(6,7)23-19)10-9-12-14(11)20(8)15(21)16(12,2)3/h9-10H,1-8H3
InChIKeyZWOSTILDYFWTCQ-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.55
Rot. Bonds1

About 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one

1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one (PubChem CID 131746912) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one.

Molecular Properties

Compound Name1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
PubChem CID131746912
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Name1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2c1N(C)C(=O)C2(C)C
InChIInChI=1S/C18H26BNO3/c1-11-13(19-22-17(4,5)18(6,7)23-19)10-9-12-14(11)20(8)15(21)16(12,2)3/h9-10H,1-8H3
InChIKeyZWOSTILDYFWTCQ-UHFFFAOYSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.55
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

1,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 127263564
8,8,14,14,22,22-hexamethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 90285418
2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71258040
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 151913796
2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 164876482
2-(2-fluoro-3,4-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895981
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609122
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 134715900
4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
CID 155895819
1,3,4-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 123371844

Frequently Asked Questions

What is the IUPAC name of 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The IUPAC name of 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one (CID 131746912) is 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one.
What is the SMILES notation for 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The canonical SMILES for 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one is Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2c1N(C)C(=O)C2(C)C.
What is the InChIKey of 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
The InChIKey is ZWOSTILDYFWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-11-13(19-22-17(4,5)18(6,7)23-19)10-9-12-14(11)20(8)15(21)16(12,2)3/h9-10H,1-8H3.
What are the key properties of 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one?
1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one has a molecular weight of 315.22 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,7-tetramethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one is sourced from PubChem (CID 131746912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).