5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde

C24H24BBrN2O4 — CID 157163538

IUPAC5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde
SMILESCC1(C)OB(c2ccc3[nH]cc(C=O)c3c2)OC1(C)C.O=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H18BNO3.C9H6BrNO/c1-14(2)15(3,4)20-16(19-14)11-5-6-13-12(7-11)10(9-18)8-17-13;10-7-1-2-9-8(3-7)6(5-12)4-11-9/h5-9,17H,1-4H3;1-5,11H
InChIKeyAMQMRNHSAJGNAY-UHFFFAOYSA-N
MW495.18 g/mol
LogP5.02
Rot. Bonds3

About 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde

5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde (PubChem CID 157163538) has the molecular formula C24H24BBrN2O4 and a molecular weight of 495.18 g/mol. Its IUPAC name is 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde
PubChem CID157163538
Molecular FormulaC24H24BBrN2O4
Molecular Weight495.18 g/mol
Exact Mass494.10
IUPAC Name5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde
SMILESCC1(C)OB(c2ccc3[nH]cc(C=O)c3c2)OC1(C)C.O=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H18BNO3.C9H6BrNO/c1-14(2)15(3,4)20-16(19-14)11-5-6-13-12(7-11)10(9-18)8-17-13;10-7-1-2-9-8(3-7)6(5-12)4-11-9/h5-9,17H,1-4H3;1-5,11H
InChIKeyAMQMRNHSAJGNAY-UHFFFAOYSA-N
XLogP5.02
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.18
LogP ≤ 55.02
H-Bond Donors ≤ 52
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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Related Compounds

4-bromo-2-(trifluoromethyl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158597762
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-trimethylsilyloxybenzaldehyde
CID 167729950
9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 149079009
2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 169115117
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 170802120
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
2-(furan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 168528018
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
5-bromo-7-methyl-1H-indole-3-carbaldehyde
CID 21102199
2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 11244224
N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide
CID 174086215
6-bromo-1H-indole;6-bromo-1H-indole-3-carbaldehyde
CID 157347826

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde (CID 157163538) is 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde is CC1(C)OB(c2ccc3[nH]cc(C=O)c3c2)OC1(C)C.O=Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde?
The InChIKey is AMQMRNHSAJGNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO3.C9H6BrNO/c1-14(2)15(3,4)20-16(19-14)11-5-6-13-12(7-11)10(9-18)8-17-13;10-7-1-2-9-8(3-7)6(5-12)4-11-9/h5-9,17H,1-4H3;1-5,11H.
What are the key properties of 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde?
5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde has a molecular weight of 495.18 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indole-3-carbaldehyde;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 157163538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).