(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid

C15H22BNO3 — CID 56844503

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid
SMILESCc1cccc2[nH]c(B(O)OC(C)(C)C(C)(C)O)cc12
InChIInChI=1S/C15H22BNO3/c1-10-7-6-8-12-11(10)9-13(17-12)16(19)20-15(4,5)14(2,3)18/h6-9,17-19H,1-5H3
InChIKeySRCMCQKFCZUHJZ-UHFFFAOYSA-N
MW275.16 g/mol
LogP1.73
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid (PubChem CID 56844503) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid
PubChem CID56844503
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid
SMILESCc1cccc2[nH]c(B(O)OC(C)(C)C(C)(C)O)cc12
InChIInChI=1S/C15H22BNO3/c1-10-7-6-8-12-11(10)9-13(17-12)16(19)20-15(4,5)14(2,3)18/h6-9,17-19H,1-5H3
InChIKeySRCMCQKFCZUHJZ-UHFFFAOYSA-N
XLogP1.73
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid (CID 56844503) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid is Cc1cccc2[nH]c(B(O)OC(C)(C)C(C)(C)O)cc12.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid?
The InChIKey is SRCMCQKFCZUHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-10-7-6-8-12-11(10)9-13(17-12)16(19)20-15(4,5)14(2,3)18/h6-9,17-19H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid has a molecular weight of 275.16 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methyl-1H-indol-2-yl)borinic acid is sourced from PubChem (CID 56844503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).