methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C19H26BNO4 — CID 170816628

IUPACmethyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cccc(C)c12
InChIInChI=1S/C19H26BNO4/c1-12-8-7-9-15-17(12)13(11-21-15)14(10-16(22)23-6)20-24-18(2,3)19(4,5)25-20/h7-9,11,14,21H,10H2,1-6H3
InChIKeyKSXRQXUULSJBCU-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816628) has the molecular formula C19H26BNO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816628
Molecular FormulaC19H26BNO4
Molecular Weight343.23 g/mol
Exact Mass343.20
IUPAC Namemethyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cccc(C)c12
InChIInChI=1S/C19H26BNO4/c1-12-8-7-9-15-17(12)13(11-21-15)14(10-16(22)23-6)20-24-18(2,3)19(4,5)25-20/h7-9,11,14,21H,10H2,1-6H3
InChIKeyKSXRQXUULSJBCU-UHFFFAOYSA-N
XLogP3.75
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816628) is methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cccc(C)c12.
What is the InChIKey of methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is KSXRQXUULSJBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO4/c1-12-8-7-9-15-17(12)13(11-21-15)14(10-16(22)23-6)20-24-18(2,3)19(4,5)25-20/h7-9,11,14,21H,10H2,1-6H3.
What are the key properties of methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 343.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).