(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde

C16H21NO — CID 88942283

IUPAC(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde
SMILESCCCCN1/C(=C/C=O)C(C)(C)c2ccccc21
InChIInChI=1S/C16H21NO/c1-4-5-11-17-14-9-7-6-8-13(14)16(2,3)15(17)10-12-18/h6-10,12H,4-5,11H2,1-3H3/b15-10+
InChIKeyZHEMSPPRYVVHSB-XNTDXEJSSA-N
MW243.35 g/mol
LogP3.67
Rot. Bonds4

About (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde

(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde (PubChem CID 88942283) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde.

Molecular Properties

Compound Name(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde
PubChem CID88942283
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde
SMILESCCCCN1/C(=C/C=O)C(C)(C)c2ccccc21
InChIInChI=1S/C16H21NO/c1-4-5-11-17-14-9-7-6-8-13(14)16(2,3)15(17)10-12-18/h6-10,12H,4-5,11H2,1-3H3/b15-10+
InChIKeyZHEMSPPRYVVHSB-XNTDXEJSSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde?
The IUPAC name of (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde (CID 88942283) is (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde.
What is the SMILES notation for (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde?
The canonical SMILES for (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde is CCCCN1/C(=C/C=O)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde?
The InChIKey is ZHEMSPPRYVVHSB-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-5-11-17-14-9-7-6-8-13(14)16(2,3)15(17)10-12-18/h6-10,12H,4-5,11H2,1-3H3/b15-10+.
What are the key properties of (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde?
(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde has a molecular weight of 243.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde is sourced from PubChem (CID 88942283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).