2-(3-methyl-1H-indol-6-yl)acetaldehyde

C11H11NO — CID 117204944

IUPAC2-(3-methyl-1H-indol-6-yl)acetaldehyde
SMILESCc1c[nH]c2cc(CC=O)ccc12
InChIInChI=1S/C11H11NO/c1-8-7-12-11-6-9(4-5-13)2-3-10(8)11/h2-3,5-7,12H,4H2,1H3
InChIKeyRDKIOIVBUUSOSC-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.22
Rot. Bonds2

About 2-(3-methyl-1H-indol-6-yl)acetaldehyde

2-(3-methyl-1H-indol-6-yl)acetaldehyde (PubChem CID 117204944) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(3-methyl-1H-indol-6-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-1H-indol-6-yl)acetaldehyde
PubChem CID117204944
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-(3-methyl-1H-indol-6-yl)acetaldehyde
SMILESCc1c[nH]c2cc(CC=O)ccc12
InChIInChI=1S/C11H11NO/c1-8-7-12-11-6-9(4-5-13)2-3-10(8)11/h2-3,5-7,12H,4H2,1H3
InChIKeyRDKIOIVBUUSOSC-UHFFFAOYSA-N
XLogP2.22
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1H-indol-6-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-1H-indol-6-yl)acetaldehyde (CID 117204944) is 2-(3-methyl-1H-indol-6-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-1H-indol-6-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-1H-indol-6-yl)acetaldehyde is Cc1c[nH]c2cc(CC=O)ccc12.
What is the InChIKey of 2-(3-methyl-1H-indol-6-yl)acetaldehyde?
The InChIKey is RDKIOIVBUUSOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8-7-12-11-6-9(4-5-13)2-3-10(8)11/h2-3,5-7,12H,4H2,1H3.
What are the key properties of 2-(3-methyl-1H-indol-6-yl)acetaldehyde?
2-(3-methyl-1H-indol-6-yl)acetaldehyde has a molecular weight of 173.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1H-indol-6-yl)acetaldehyde is sourced from PubChem (CID 117204944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).