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

C22H29BN2O6 — CID 170810251

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc2c(c1)C(=O)C(=O)N2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H29BN2O6/c1-20(2,3)29-19(28)24-12-14(23-30-21(4,5)22(6,7)31-23)10-13-8-9-16-15(11-13)17(26)18(27)25-16/h8-11H,12H2,1-7H3,(H,24,28)(H,25,26,27)
InChIKeyGIUJCZVISUPJCN-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.36
Rot. Bonds4

About 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

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 (PubChem CID 170810251) has the molecular formula C22H29BN2O6 and a molecular weight of 428.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170810251
Molecular FormulaC22H29BN2O6
Molecular Weight428.29 g/mol
Exact Mass428.21
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc2c(c1)C(=O)C(=O)N2)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H29BN2O6/c1-20(2,3)29-19(28)24-12-14(23-30-21(4,5)22(6,7)31-23)10-13-8-9-16-15(11-13)17(26)18(27)25-16/h8-11H,12H2,1-7H3,(H,24,28)(H,25,26,27)
InChIKeyGIUJCZVISUPJCN-UHFFFAOYSA-N
XLogP3.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810255
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
tert-butyl N-[3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809776
tert-butyl N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810517
tert-butyl N-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809873
tert-butyl N-[3-(3-acetyl-4-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810016
tert-butyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809707
tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC(=Cc1ccc2c(c1)C(=O)C(=O)N2)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is GIUJCZVISUPJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN2O6/c1-20(2,3)29-19(28)24-12-14(23-30-21(4,5)22(6,7)31-23)10-13-8-9-16-15(11-13)17(26)18(27)25-16/h8-11H,12H2,1-7H3,(H,24,28)(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 428.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170810251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).