ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate

C28H35BN2O5 — CID 175636566

IUPACethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)ccc1OCc1nn(C2CC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C28H35BN2O5/c1-7-33-26(32)15-19-14-18(2)8-13-25(19)34-17-23-22-16-20(29-35-27(3,4)28(5,6)36-29)9-12-24(22)31(30-23)21-10-11-21/h8-9,12-14,16,21H,7,10-11,15,17H2,1-6H3
InChIKeyPPMPJZNZDLNGKS-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.66
Rot. Bonds8

About ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate

ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate (PubChem CID 175636566) has the molecular formula C28H35BN2O5 and a molecular weight of 490.41 g/mol. Its IUPAC name is ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate
PubChem CID175636566
Molecular FormulaC28H35BN2O5
Molecular Weight490.41 g/mol
Exact Mass490.26
IUPAC Nameethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(C)ccc1OCc1nn(C2CC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C28H35BN2O5/c1-7-33-26(32)15-19-14-18(2)8-13-25(19)34-17-23-22-16-20(29-35-27(3,4)28(5,6)36-29)9-12-24(22)31(30-23)21-10-11-21/h8-9,12-14,16,21H,7,10-11,15,17H2,1-6H3
InChIKeyPPMPJZNZDLNGKS-UHFFFAOYSA-N
XLogP4.66
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate (CID 175636566) is ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate is CCOC(=O)Cc1cc(C)ccc1OCc1nn(C2CC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate?
The InChIKey is PPMPJZNZDLNGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BN2O5/c1-7-33-26(32)15-19-14-18(2)8-13-25(19)34-17-23-22-16-20(29-35-27(3,4)28(5,6)36-29)9-12-24(22)31(30-23)21-10-11-21/h8-9,12-14,16,21H,7,10-11,15,17H2,1-6H3.
What are the key properties of ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate?
ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate has a molecular weight of 490.41 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]methoxy]-5-methylphenyl]acetate is sourced from PubChem (CID 175636566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).