[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C17H24BNO4 — CID 174084344

IUPAC[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCc1c(C)c(C)c2c(cc(B(O)O)n2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C17H24BNO4/c1-9-10(2)12(4)15-13(11(9)3)8-14(18(21)22)19(15)16(20)23-17(5,6)7/h8,21-22H,1-7H3
InChIKeyOFFBPLKEJXNYNI-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.34
Rot. Bonds1

About [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 174084344) has the molecular formula C17H24BNO4 and a molecular weight of 317.19 g/mol. Its IUPAC name is [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

Compound Name[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
PubChem CID174084344
Molecular FormulaC17H24BNO4
Molecular Weight317.19 g/mol
Exact Mass317.18
IUPAC Name[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
SMILESCc1c(C)c(C)c2c(cc(B(O)O)n2C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C17H24BNO4/c1-9-10(2)12(4)15-13(11(9)3)8-14(18(21)22)19(15)16(20)23-17(5,6)7/h8,21-22H,1-7H3
InChIKeyOFFBPLKEJXNYNI-UHFFFAOYSA-N
XLogP2.34
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 58346965
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
[2-methoxy-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-d]pyrimidin-6-yl]boronic acid
CID 153352048
[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 140889370
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
CID 139840186
[6-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57356814
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 164556232
1-O-tert-butyl 7-O-methyl indole-1,7-dicarboxylate;[7-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 160846133
[2-methoxycarbonyl-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 175220618
[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 57355739
tert-butyl 6-(methylcarbamoyl)indole-1-carboxylate;[6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 162030450

Frequently Asked Questions

What is the IUPAC name of [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The IUPAC name of [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 174084344) is [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.
What is the SMILES notation for [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The canonical SMILES for [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is Cc1c(C)c(C)c2c(cc(B(O)O)n2C(=O)OC(C)(C)C)c1C.
What is the InChIKey of [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
The InChIKey is OFFBPLKEJXNYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO4/c1-9-10(2)12(4)15-13(11(9)3)8-14(18(21)22)19(15)16(20)23-17(5,6)7/h8,21-22H,1-7H3.
What are the key properties of [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?
[4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 317.19 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6,7-tetramethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 174084344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).