2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde

C16H13NO2 — CID 174972709

IUPAC2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde
SMILESCOC1=CC=CC(=C1)C2=NC3=CC=CC=C3C2C=O
InChIInChI=1S/C16H13NO2/c1-19-12-6-4-5-11(9-12)16-14(10-18)13-7-2-3-8-15(13)17-16/h2-10,14H,1H3
InChIKeyPGQZMEWRDUPWQI-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.70
Rot. Bonds3

About 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde

2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde (PubChem CID 174972709) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde
PubChem CID174972709
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde
SMILESCOC1=CC=CC(=C1)C2=NC3=CC=CC=C3C2C=O
InChIInChI=1S/C16H13NO2/c1-19-12-6-4-5-11(9-12)16-14(10-18)13-7-2-3-8-15(13)17-16/h2-10,14H,1H3
InChIKeyPGQZMEWRDUPWQI-UHFFFAOYSA-N
XLogP2.70
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity366

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.70
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 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde?
The IUPAC name of 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde (CID 174972709) is 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde?
The canonical SMILES for 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde is COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C2C=O.
What is the InChIKey of 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde?
The InChIKey is PGQZMEWRDUPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-12-6-4-5-11(9-12)16-14(10-18)13-7-2-3-8-15(13)17-16/h2-10,14H,1H3.
What are the key properties of 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde?
2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde has a molecular weight of 251.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3H-indole-3-carbaldehyde is sourced from PubChem (CID 174972709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).