1-(4-phenylbutyl)indole-6-carbaldehyde

C19H19NO — CID 102910951

IUPAC1-(4-phenylbutyl)indole-6-carbaldehyde
SMILESO=Cc1ccc2ccn(CCCCc3ccccc3)c2c1
InChIInChI=1S/C19H19NO/c21-15-17-9-10-18-11-13-20(19(18)14-17)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-11,13-15H,4-5,8,12H2
InChIKeyNXNNXKJSZWVXHS-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.48
Rot. Bonds6

About 1-(4-phenylbutyl)indole-6-carbaldehyde

1-(4-phenylbutyl)indole-6-carbaldehyde (PubChem CID 102910951) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(4-phenylbutyl)indole-6-carbaldehyde.

Molecular Properties

Compound Name1-(4-phenylbutyl)indole-6-carbaldehyde
PubChem CID102910951
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name1-(4-phenylbutyl)indole-6-carbaldehyde
SMILESO=Cc1ccc2ccn(CCCCc3ccccc3)c2c1
InChIInChI=1S/C19H19NO/c21-15-17-9-10-18-11-13-20(19(18)14-17)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-11,13-15H,4-5,8,12H2
InChIKeyNXNNXKJSZWVXHS-UHFFFAOYSA-N
XLogP4.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)indole-6-carbaldehyde?
The IUPAC name of 1-(4-phenylbutyl)indole-6-carbaldehyde (CID 102910951) is 1-(4-phenylbutyl)indole-6-carbaldehyde.
What is the SMILES notation for 1-(4-phenylbutyl)indole-6-carbaldehyde?
The canonical SMILES for 1-(4-phenylbutyl)indole-6-carbaldehyde is O=Cc1ccc2ccn(CCCCc3ccccc3)c2c1.
What is the InChIKey of 1-(4-phenylbutyl)indole-6-carbaldehyde?
The InChIKey is NXNNXKJSZWVXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c21-15-17-9-10-18-11-13-20(19(18)14-17)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-11,13-15H,4-5,8,12H2.
What are the key properties of 1-(4-phenylbutyl)indole-6-carbaldehyde?
1-(4-phenylbutyl)indole-6-carbaldehyde has a molecular weight of 277.37 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)indole-6-carbaldehyde is sourced from PubChem (CID 102910951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).