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

C14H15NO2 — CID 134856304

IUPAC6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
SMILESC=CC(C)(C)c1[nH]c2cc(O)ccc2c1C=O
InChIInChI=1S/C14H15NO2/c1-4-14(2,3)13-11(8-16)10-6-5-9(17)7-12(10)15-13/h4-8,15,17H,1H2,2-3H3
InChIKeyIJXMSVXAJKUCFL-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.15
Rot. Bonds3

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

6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde (PubChem CID 134856304) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
PubChem CID134856304
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
SMILESC=CC(C)(C)c1[nH]c2cc(O)ccc2c1C=O
InChIInChI=1S/C14H15NO2/c1-4-14(2,3)13-11(8-16)10-6-5-9(17)7-12(10)15-13/h4-8,15,17H,1H2,2-3H3
InChIKeyIJXMSVXAJKUCFL-UHFFFAOYSA-N
XLogP3.15
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
The IUPAC name of 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde (CID 134856304) is 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde is C=CC(C)(C)c1[nH]c2cc(O)ccc2c1C=O.
What is the InChIKey of 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
The InChIKey is IJXMSVXAJKUCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-4-14(2,3)13-11(8-16)10-6-5-9(17)7-12(10)15-13/h4-8,15,17H,1H2,2-3H3.
What are the key properties of 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde?
6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 134856304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).