1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde

C18H17NO2 — CID 817597

IUPAC1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde
SMILESCc1ccc(OCCn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-14-6-8-16(9-7-14)21-11-10-19-12-15(13-20)17-4-2-3-5-18(17)19/h2-9,12-13H,10-11H2,1H3
InChIKeyMOQFAKITSOFEFT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.84
Rot. Bonds5

About 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde

1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde (PubChem CID 817597) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde
PubChem CID817597
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde
SMILESCc1ccc(OCCn2cc(C=O)c3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-14-6-8-16(9-7-14)21-11-10-19-12-15(13-20)17-4-2-3-5-18(17)19/h2-9,12-13H,10-11H2,1H3
InChIKeyMOQFAKITSOFEFT-UHFFFAOYSA-N
XLogP3.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde (CID 817597) is 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde is Cc1ccc(OCCn2cc(C=O)c3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde?
The InChIKey is MOQFAKITSOFEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-14-6-8-16(9-7-14)21-11-10-19-12-15(13-20)17-4-2-3-5-18(17)19/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde?
1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde has a molecular weight of 279.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]indole-3-carbaldehyde is sourced from PubChem (CID 817597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).