5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione

C18H23BN2O4 — CID 170815138

IUPAC5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
SMILESCNCC(=Cc1ccc2c(c1)C(=O)C(=O)N2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)12(10-20-5)8-11-6-7-14-13(9-11)15(22)16(23)21-14/h6-9,20H,10H2,1-5H3,(H,21,22,23)
InChIKeyFEFCCDDPGMJCBO-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.06
Rot. Bonds4

About 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione

5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione (PubChem CID 170815138) has the molecular formula C18H23BN2O4 and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
PubChem CID170815138
Molecular FormulaC18H23BN2O4
Molecular Weight342.20 g/mol
Exact Mass342.18
IUPAC Name5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
SMILESCNCC(=Cc1ccc2c(c1)C(=O)C(=O)N2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)12(10-20-5)8-11-6-7-14-13(9-11)15(22)16(23)21-14/h6-9,20H,10H2,1-5H3,(H,21,22,23)
InChIKeyFEFCCDDPGMJCBO-UHFFFAOYSA-N
XLogP2.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2,3-dioxo-1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810251
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
2-fluoro-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814387
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3H-quinazolin-4-one
CID 170815121
2-(hydroxymethyl)-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814328
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814506
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
CID 170814991
N-methyl-3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815183
N-[3-(9,10-dioxophenanthren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808849
N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808180

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The IUPAC name of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione (CID 170815138) is 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione.
What is the SMILES notation for 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The canonical SMILES for 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione is CNCC(=Cc1ccc2c(c1)C(=O)C(=O)N2)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
The InChIKey is FEFCCDDPGMJCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)12(10-20-5)8-11-6-7-14-13(9-11)15(22)16(23)21-14/h6-9,20H,10H2,1-5H3,(H,21,22,23).
What are the key properties of 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione?
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione has a molecular weight of 342.20 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione is sourced from PubChem (CID 170815138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).