1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde

C16H20BNO3 — CID 170646066

IUPAC1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde
SMILESCn1cc(C=O)c2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-6-8-13-14(12)11(10-19)9-18(13)5/h6-10H,1-5H3
InChIKeyMWJSECSJVONDJZ-UHFFFAOYSA-N
MW285.15 g/mol
LogP2.29
Rot. Bonds2

About 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde (PubChem CID 170646066) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde
PubChem CID170646066
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde
SMILESCn1cc(C=O)c2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-6-8-13-14(12)11(10-19)9-18(13)5/h6-10H,1-5H3
InChIKeyMWJSECSJVONDJZ-UHFFFAOYSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde (CID 170646066) is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde.
What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde is Cn1cc(C=O)c2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde?
The InChIKey is MWJSECSJVONDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-6-8-13-14(12)11(10-19)9-18(13)5/h6-10H,1-5H3.
What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde?
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde has a molecular weight of 285.15 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde is sourced from PubChem (CID 170646066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).