3-(2-methyl-1H-indol-3-yl)propanal

C12H13NO — CID 12643579

IUPAC3-(2-methyl-1H-indol-3-yl)propanal
SMILESCc1[nH]c2ccccc2c1CCC=O
InChIInChI=1S/C12H13NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7-8,13H,4,6H2,1H3
InChIKeyWTLVNHYUIHOQEP-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.61
Rot. Bonds3

About 3-(2-methyl-1H-indol-3-yl)propanal

3-(2-methyl-1H-indol-3-yl)propanal (PubChem CID 12643579) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-3-yl)propanal.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-3-yl)propanal
PubChem CID12643579
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(2-methyl-1H-indol-3-yl)propanal
SMILESCc1[nH]c2ccccc2c1CCC=O
InChIInChI=1S/C12H13NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7-8,13H,4,6H2,1H3
InChIKeyWTLVNHYUIHOQEP-UHFFFAOYSA-N
XLogP2.61
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-3-yl)propanal?
The IUPAC name of 3-(2-methyl-1H-indol-3-yl)propanal (CID 12643579) is 3-(2-methyl-1H-indol-3-yl)propanal.
What is the SMILES notation for 3-(2-methyl-1H-indol-3-yl)propanal?
The canonical SMILES for 3-(2-methyl-1H-indol-3-yl)propanal is Cc1[nH]c2ccccc2c1CCC=O.
What is the InChIKey of 3-(2-methyl-1H-indol-3-yl)propanal?
The InChIKey is WTLVNHYUIHOQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7-8,13H,4,6H2,1H3.
What are the key properties of 3-(2-methyl-1H-indol-3-yl)propanal?
3-(2-methyl-1H-indol-3-yl)propanal has a molecular weight of 187.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-indol-3-yl)propanal is sourced from PubChem (CID 12643579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).