1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde

C18H16ClNO2 — CID 2219737

IUPAC1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde
SMILESO=Cc1cn(CCCOc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C18H16ClNO2/c19-15-6-8-16(9-7-15)22-11-3-10-20-12-14(13-21)17-4-1-2-5-18(17)20/h1-2,4-9,12-13H,3,10-11H2
InChIKeyWZEDMTHKTNIQEI-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.58
Rot. Bonds6

About 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde

1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde (PubChem CID 2219737) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde
PubChem CID2219737
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde
SMILESO=Cc1cn(CCCOc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C18H16ClNO2/c19-15-6-8-16(9-7-15)22-11-3-10-20-12-14(13-21)17-4-1-2-5-18(17)20/h1-2,4-9,12-13H,3,10-11H2
InChIKeyWZEDMTHKTNIQEI-UHFFFAOYSA-N
XLogP4.58
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde (CID 2219737) is 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde is O=Cc1cn(CCCOc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde?
The InChIKey is WZEDMTHKTNIQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c19-15-6-8-16(9-7-15)22-11-3-10-20-12-14(13-21)17-4-1-2-5-18(17)20/h1-2,4-9,12-13H,3,10-11H2.
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde?
1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde has a molecular weight of 313.78 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]indole-3-carbaldehyde is sourced from PubChem (CID 2219737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).