5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde

C14H17NO2 — CID 84694640

IUPAC5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde
SMILESCOc1ccc2[nH]c(CC(C)C)c(C=O)c2c1
InChIInChI=1S/C14H17NO2/c1-9(2)6-14-12(8-16)11-7-10(17-3)4-5-13(11)15-14/h4-5,7-9,15H,6H2,1-3H3
InChIKeyCZVBORCZGHKZTG-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.19
Rot. Bonds4

About 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde

5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde (PubChem CID 84694640) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde
PubChem CID84694640
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde
SMILESCOc1ccc2[nH]c(CC(C)C)c(C=O)c2c1
InChIInChI=1S/C14H17NO2/c1-9(2)6-14-12(8-16)11-7-10(17-3)4-5-13(11)15-14/h4-5,7-9,15H,6H2,1-3H3
InChIKeyCZVBORCZGHKZTG-UHFFFAOYSA-N
XLogP3.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde?
The IUPAC name of 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde (CID 84694640) is 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde is COc1ccc2[nH]c(CC(C)C)c(C=O)c2c1.
What is the InChIKey of 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde?
The InChIKey is CZVBORCZGHKZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)6-14-12(8-16)11-7-10(17-3)4-5-13(11)15-14/h4-5,7-9,15H,6H2,1-3H3.
What are the key properties of 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde?
5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde has a molecular weight of 231.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde is sourced from PubChem (CID 84694640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).