5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

C16H20BNO3 — CID 68989993

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)C2(CC2)C(=O)N3)OC1(C)C
InChIInChI=1S/C16H20BNO3/c1-14(2)15(3,4)21-17(20-14)10-5-6-12-11(9-10)16(7-8-16)13(19)18-12/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyKVUVOHGOZWNQBR-UHFFFAOYSA-N
MW285.15 g/mol
LogP1.97
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 68989993) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID68989993
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)C2(CC2)C(=O)N3)OC1(C)C
InChIInChI=1S/C16H20BNO3/c1-14(2)15(3,4)21-17(20-14)10-5-6-12-11(9-10)16(7-8-16)13(19)18-12/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyKVUVOHGOZWNQBR-UHFFFAOYSA-N
XLogP1.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 133058584
1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901880
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
1'-(oxetane-2-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901901
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901877
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinazolin-2-one
CID 66683727
7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 140882901
4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one
CID 134817294
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819
1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one
CID 86679132
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
CID 71118759

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 68989993) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is CC1(C)OB(c2ccc3c(c2)C2(CC2)C(=O)N3)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is KVUVOHGOZWNQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-14(2)15(3,4)21-17(20-14)10-5-6-12-11(9-10)16(7-8-16)13(19)18-12/h5-6,9H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 285.15 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 68989993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).