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

C17H21BN2O5 — CID 140882901

IUPAC7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
SMILESCC1(C)OB(c2cc([N+](=O)[O-])c3c(c2)C2(CCC2)C(=O)N3)OC1(C)C
InChIInChI=1S/C17H21BN2O5/c1-15(2)16(3,4)25-18(24-15)10-8-11-13(12(9-10)20(22)23)19-14(21)17(11)6-5-7-17/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeySBKDEJGXYSBDFZ-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.27
Rot. Bonds2

About 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one

7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one (PubChem CID 140882901) has the molecular formula C17H21BN2O5 and a molecular weight of 344.18 g/mol. Its IUPAC name is 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
PubChem CID140882901
Molecular FormulaC17H21BN2O5
Molecular Weight344.18 g/mol
Exact Mass344.15
IUPAC Name7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
SMILESCC1(C)OB(c2cc([N+](=O)[O-])c3c(c2)C2(CCC2)C(=O)N3)OC1(C)C
InChIInChI=1S/C17H21BN2O5/c1-15(2)16(3,4)25-18(24-15)10-8-11-13(12(9-10)20(22)23)19-14(21)17(11)6-5-7-17/h8-9H,5-7H2,1-4H3,(H,19,21)
InChIKeySBKDEJGXYSBDFZ-UHFFFAOYSA-N
XLogP2.27
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(methylamino)-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carbaldehyde
CID 142375562
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
CID 135124158
2-(3-bromo-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155664360
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
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
[3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]hydrazine
CID 75487116
N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140744594
5-amino-6-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one;5-amino-6-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
CID 88708920
4',4'-difluoro-7-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one
CID 106702116
1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 133058584

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one?
The IUPAC name of 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one (CID 140882901) is 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one.
What is the SMILES notation for 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one?
The canonical SMILES for 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one is CC1(C)OB(c2cc([N+](=O)[O-])c3c(c2)C2(CCC2)C(=O)N3)OC1(C)C.
What is the InChIKey of 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one?
The InChIKey is SBKDEJGXYSBDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O5/c1-15(2)16(3,4)25-18(24-15)10-8-11-13(12(9-10)20(22)23)19-14(21)17(11)6-5-7-17/h8-9H,5-7H2,1-4H3,(H,19,21).
What are the key properties of 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one?
7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one has a molecular weight of 344.18 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one is sourced from PubChem (CID 140882901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).