tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

C22H31BN2O5 — CID 167467809

IUPACtert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(=O)Nc1cn(C(=O)OC(C)(C)C)c2c(C)cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H31BN2O5/c1-13-10-15(23-29-21(6,7)22(8,9)30-23)11-16-17(24-14(2)26)12-25(18(13)16)19(27)28-20(3,4)5/h10-12H,1-9H3,(H,24,26)
InChIKeyOBAXAPOGUBBJMB-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate

tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (PubChem CID 167467809) has the molecular formula C22H31BN2O5 and a molecular weight of 414.31 g/mol. Its IUPAC name is tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
PubChem CID167467809
Molecular FormulaC22H31BN2O5
Molecular Weight414.31 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
SMILESCC(=O)Nc1cn(C(=O)OC(C)(C)C)c2c(C)cc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C22H31BN2O5/c1-13-10-15(23-29-21(6,7)22(8,9)30-23)11-16-17(24-14(2)26)12-25(18(13)16)19(27)28-20(3,4)5/h10-12H,1-9H3,(H,24,26)
InChIKeyOBAXAPOGUBBJMB-UHFFFAOYSA-N
XLogP3.99
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(cyclopropanecarbonylamino)-5-hydroxyindole-1-carboxylate;tert-butyl 3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 175853844
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662468
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
tert-butyl 2,4,5,7-tetramethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]pyridine-1-carboxylate
CID 59745634
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
CID 167468165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate (CID 167467809) is tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2c(C)cc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
The InChIKey is OBAXAPOGUBBJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN2O5/c1-13-10-15(23-29-21(6,7)22(8,9)30-23)11-16-17(24-14(2)26)12-25(18(13)16)19(27)28-20(3,4)5/h10-12H,1-9H3,(H,24,26).
What are the key properties of tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate?
tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate has a molecular weight of 414.31 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamido-7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 167467809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).