1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde

C31H44N2O3 — CID 171355002

IUPAC1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde
SMILESCCN(CCCCCCCCCCCCn1cc(C=O)c2cc(OC)ccc21)Cc1cccc(O)c1
InChIInChI=1S/C31H44N2O3/c1-3-32(23-26-15-14-16-28(35)21-26)19-12-10-8-6-4-5-7-9-11-13-20-33-24-27(25-34)30-22-29(36-2)17-18-31(30)33/h14-18,21-22,24-25,35H,3-13,19-20,23H2,1-2H3
InChIKeyOESTWNDKVZPZBM-UHFFFAOYSA-N
MW492.70 g/mol
LogP7.59
Rot. Bonds18

About 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde

1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde (PubChem CID 171355002) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde
PubChem CID171355002
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde
SMILESCCN(CCCCCCCCCCCCn1cc(C=O)c2cc(OC)ccc21)Cc1cccc(O)c1
InChIInChI=1S/C31H44N2O3/c1-3-32(23-26-15-14-16-28(35)21-26)19-12-10-8-6-4-5-7-9-11-13-20-33-24-27(25-34)30-22-29(36-2)17-18-31(30)33/h14-18,21-22,24-25,35H,3-13,19-20,23H2,1-2H3
InChIKeyOESTWNDKVZPZBM-UHFFFAOYSA-N
XLogP7.59
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde?
The IUPAC name of 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde (CID 171355002) is 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde.
What is the SMILES notation for 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde?
The canonical SMILES for 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde is CCN(CCCCCCCCCCCCn1cc(C=O)c2cc(OC)ccc21)Cc1cccc(O)c1.
What is the InChIKey of 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde?
The InChIKey is OESTWNDKVZPZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-3-32(23-26-15-14-16-28(35)21-26)19-12-10-8-6-4-5-7-9-11-13-20-33-24-27(25-34)30-22-29(36-2)17-18-31(30)33/h14-18,21-22,24-25,35H,3-13,19-20,23H2,1-2H3.
What are the key properties of 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde?
1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde has a molecular weight of 492.70 g/mol, XLogP of 7.59, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[ethyl-[(3-hydroxyphenyl)methyl]amino]dodecyl]-5-methoxyindole-3-carbaldehyde is sourced from PubChem (CID 171355002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).