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

C19H25BClNO4 — CID 170817212

IUPACethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C19H25BClNO4/c1-6-24-16(23)10-13(20-25-18(2,3)19(4,5)26-20)12-11-22-15-9-7-8-14(21)17(12)15/h7-9,11,13,22H,6,10H2,1-5H3
InChIKeyOPCDZVJCTSIJKZ-UHFFFAOYSA-N
MW377.68 g/mol
LogP4.49
Rot. Bonds5

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

ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170817212) has the molecular formula C19H25BClNO4 and a molecular weight of 377.68 g/mol. Its IUPAC name is ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170817212
Molecular FormulaC19H25BClNO4
Molecular Weight377.68 g/mol
Exact Mass377.16
IUPAC Nameethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C19H25BClNO4/c1-6-24-16(23)10-13(20-25-18(2,3)19(4,5)26-20)12-11-22-15-9-7-8-14(21)17(12)15/h7-9,11,13,22H,6,10H2,1-5H3
InChIKeyOPCDZVJCTSIJKZ-UHFFFAOYSA-N
XLogP4.49
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.68
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methyl-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816628
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
ethyl 3-(2,3-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816925
ethyl 3-(3,5-dichloro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816794
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl 3-(2-bromo-5-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816984
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
ethyl 3-(2-fluoro-6-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816967
ethyl 3-(2,6-difluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817159
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropanoate
CID 170817121
2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid
CID 170816859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170817212) is ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is OPCDZVJCTSIJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BClNO4/c1-6-24-16(23)10-13(20-25-18(2,3)19(4,5)26-20)12-11-22-15-9-7-8-14(21)17(12)15/h7-9,11,13,22H,6,10H2,1-5H3.
What are the key properties of ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 377.68 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170817212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).