tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate

C26H31BN2O4 — CID 122216316

IUPACtert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2c(C#N)c(CCB3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C26H31BN2O4/c1-24(2,3)31-23(30)29-20-11-9-8-10-18(20)22-19(16-28)17(12-13-21(22)29)14-15-27-32-25(4,5)26(6,7)33-27/h8-13H,14-15H2,1-7H3
InChIKeyVDMJUUPHNRKYJI-UHFFFAOYSA-N
MW446.36 g/mol
LogP6.08
Rot. Bonds3

About tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate

tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate (PubChem CID 122216316) has the molecular formula C26H31BN2O4 and a molecular weight of 446.36 g/mol. Its IUPAC name is tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate
PubChem CID122216316
Molecular FormulaC26H31BN2O4
Molecular Weight446.36 g/mol
Exact Mass446.24
IUPAC Nametert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccccc2c2c(C#N)c(CCB3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C26H31BN2O4/c1-24(2,3)31-23(30)29-20-11-9-8-10-18(20)22-19(16-28)17(12-13-21(22)29)14-15-27-32-25(4,5)26(6,7)33-27/h8-13H,14-15H2,1-7H3
InChIKeyVDMJUUPHNRKYJI-UHFFFAOYSA-N
XLogP6.08
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate 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

9-O-tert-butyl 4-O-methyl carbazole-4,9-dicarboxylate
CID 132516778
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 4-[4-(2-oxoethyl)piperazin-1-yl]carbazole-9-carboxylate
CID 140960025
tert-butyl 3-benzoyl-5-cyano-2-methylindole-1-carboxylate
CID 163211806
2-[9-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indol-3-yl]acetic acid
CID 174682016
7-O-tert-butyl 5-O-ethyl benzo[c]carbazole-5,7-dicarboxylate
CID 122233617
1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
CID 155793118
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate
CID 178042937
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 2-methoxy-4-phenylmethoxy-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine-3-carboxylate
CID 140844796
tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate?
The IUPAC name of tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate (CID 122216316) is tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate is CC(C)(C)OC(=O)n1c2ccccc2c2c(C#N)c(CCB3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate?
The InChIKey is VDMJUUPHNRKYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BN2O4/c1-24(2,3)31-23(30)29-20-11-9-8-10-18(20)22-19(16-28)17(12-13-21(22)29)14-15-27-32-25(4,5)26(6,7)33-27/h8-13H,14-15H2,1-7H3.
What are the key properties of tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate?
tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate has a molecular weight of 446.36 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbazole-9-carboxylate is sourced from PubChem (CID 122216316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).