1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde

C21H23NO3 — CID 40542280

IUPAC1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
SMILESCc1cc(C)c(OC[C@H](O)Cn2cc(C=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H23NO3/c1-14-8-15(2)21(16(3)9-14)25-13-18(24)11-22-10-17(12-23)19-6-4-5-7-20(19)22/h4-10,12,18,24H,11,13H2,1-3H3/t18-/m1/s1
InChIKeyXQGGAQDCVQIMOQ-GOSISDBHSA-N
MW337.42 g/mol
LogP3.82
Rot. Bonds6

About 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde

1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde (PubChem CID 40542280) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
PubChem CID40542280
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde
SMILESCc1cc(C)c(OC[C@H](O)Cn2cc(C=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H23NO3/c1-14-8-15(2)21(16(3)9-14)25-13-18(24)11-22-10-17(12-23)19-6-4-5-7-20(19)22/h4-10,12,18,24H,11,13H2,1-3H3/t18-/m1/s1
InChIKeyXQGGAQDCVQIMOQ-GOSISDBHSA-N
XLogP3.82
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde?
The IUPAC name of 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde (CID 40542280) is 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde is Cc1cc(C)c(OC[C@H](O)Cn2cc(C=O)c3ccccc32)c(C)c1.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde?
The InChIKey is XQGGAQDCVQIMOQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-8-15(2)21(16(3)9-14)25-13-18(24)11-22-10-17(12-23)19-6-4-5-7-20(19)22/h4-10,12,18,24H,11,13H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde?
1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde has a molecular weight of 337.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]indole-3-carbaldehyde is sourced from PubChem (CID 40542280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).