6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde

C14H14BrNO — CID 5324479

IUPAC6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
SMILESC=CC(C)(C)c1[nH]c2cc(Br)ccc2c1C=O
InChIInChI=1S/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H3
InChIKeySMRWVYZTPFJPCC-UHFFFAOYSA-N
MW292.18 g/mol
LogP4.21
Rot. Bonds3

About 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde

6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde (PubChem CID 5324479) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
PubChem CID5324479
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
SMILESC=CC(C)(C)c1[nH]c2cc(Br)ccc2c1C=O
InChIInChI=1S/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H3
InChIKeySMRWVYZTPFJPCC-UHFFFAOYSA-N
XLogP4.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
The IUPAC name of 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde (CID 5324479) is 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde is C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1C=O.
What is the InChIKey of 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
The InChIKey is SMRWVYZTPFJPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H3.
What are the key properties of 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde has a molecular weight of 292.18 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 5324479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).