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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Related Compounds

1-ethyl-5-methoxyindole-3-carbaldehyde
CID 3162229
1-hydroxy-5-methoxyindole-3-carbaldehyde
CID 11206300
5-methoxy-1-(3-methylbenzoyl)indole-3-carbaldehyde
CID 71670304
N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine
CID 166436234
1-fluoro-5-methoxyindole-3-carbaldehyde
CID 54415390
1-[3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]indole-3-carbaldehyde
CID 143502806
[(2Z)-2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-3-oxo-1-benzofuran-4-yl] N,N-dimethylcarbamate
CID 46185489
[2-[[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-4-hydroxy-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 68553475
6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
3-[(3-hydroxyphenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207490
2-[butyl(ethyl)amino]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 86910816
2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951

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).