2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde

C12H13NO — CID 82405431

IUPAC2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde
SMILESCc1ccc2c(CC=O)c[nH]c2c1C
InChIInChI=1S/C12H13NO/c1-8-3-4-11-10(5-6-14)7-13-12(11)9(8)2/h3-4,6-7,13H,5H2,1-2H3
InChIKeyBXCQHPYMRNRMDA-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.53
Rot. Bonds2

About 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde

2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde (PubChem CID 82405431) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde
PubChem CID82405431
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde
SMILESCc1ccc2c(CC=O)c[nH]c2c1C
InChIInChI=1S/C12H13NO/c1-8-3-4-11-10(5-6-14)7-13-12(11)9(8)2/h3-4,6-7,13H,5H2,1-2H3
InChIKeyBXCQHPYMRNRMDA-UHFFFAOYSA-N
XLogP2.53
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.53
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-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde?
The IUPAC name of 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde (CID 82405431) is 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde?
The canonical SMILES for 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde is Cc1ccc2c(CC=O)c[nH]c2c1C.
What is the InChIKey of 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde?
The InChIKey is BXCQHPYMRNRMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-3-4-11-10(5-6-14)7-13-12(11)9(8)2/h3-4,6-7,13H,5H2,1-2H3.
What are the key properties of 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde?
2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde has a molecular weight of 187.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-1H-indol-3-yl)acetaldehyde is sourced from PubChem (CID 82405431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).