1-propan-2-ylindole-3-carbaldehyde

C12H13NO — CID 801695

IUPAC1-propan-2-ylindole-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c2ccccc21
InChIInChI=1S/C12H13NO/c1-9(2)13-7-10(8-14)11-5-3-4-6-12(11)13/h3-9H,1-2H3
InChIKeyAEECOZTYVNXNDQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP3.03
Rot. Bonds2

About 1-propan-2-ylindole-3-carbaldehyde

1-propan-2-ylindole-3-carbaldehyde (PubChem CID 801695) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-propan-2-ylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-ylindole-3-carbaldehyde
PubChem CID801695
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-propan-2-ylindole-3-carbaldehyde
SMILESCC(C)n1cc(C=O)c2ccccc21
InChIInChI=1S/C12H13NO/c1-9(2)13-7-10(8-14)11-5-3-4-6-12(11)13/h3-9H,1-2H3
InChIKeyAEECOZTYVNXNDQ-UHFFFAOYSA-N
XLogP3.03
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
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 1-propan-2-ylindole-3-carbaldehyde?
The IUPAC name of 1-propan-2-ylindole-3-carbaldehyde (CID 801695) is 1-propan-2-ylindole-3-carbaldehyde.
What is the SMILES notation for 1-propan-2-ylindole-3-carbaldehyde?
The canonical SMILES for 1-propan-2-ylindole-3-carbaldehyde is CC(C)n1cc(C=O)c2ccccc21.
What is the InChIKey of 1-propan-2-ylindole-3-carbaldehyde?
The InChIKey is AEECOZTYVNXNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(2)13-7-10(8-14)11-5-3-4-6-12(11)13/h3-9H,1-2H3.
What are the key properties of 1-propan-2-ylindole-3-carbaldehyde?
1-propan-2-ylindole-3-carbaldehyde has a molecular weight of 187.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylindole-3-carbaldehyde is sourced from PubChem (CID 801695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).