5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde

C12H13NO2 — CID 105455218

IUPAC5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde
SMILESCc1c(C=O)n(C)c2c(C)cc(O)cc12
InChIInChI=1S/C12H13NO2/c1-7-4-9(15)5-10-8(2)11(6-14)13(3)12(7)10/h4-6,15H,1-3H3
InChIKeyNMZJVOHDCNVALZ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.31
Rot. Bonds1

About 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde

5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde (PubChem CID 105455218) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde
PubChem CID105455218
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde
SMILESCc1c(C=O)n(C)c2c(C)cc(O)cc12
InChIInChI=1S/C12H13NO2/c1-7-4-9(15)5-10-8(2)11(6-14)13(3)12(7)10/h4-6,15H,1-3H3
InChIKeyNMZJVOHDCNVALZ-UHFFFAOYSA-N
XLogP2.31
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-1,3-dimethylindole-2-carbaldehyde
CID 82491522
7-methoxy-1,3-dimethylindole-2-carbaldehyde
CID 82491728
2-formyl-1,3-dimethylindole-7-carbonitrile
CID 105451423
5,6-dimethoxy-1,3-dimethylindole-2-carbaldehyde
CID 82496043
2-formyl-1,3-dimethylindole-6-carbonitrile
CID 105451422
methane;3,4,5-trimethylphenol
CID 174273113
1,3,4-trimethylindole-2-carbaldehyde
CID 105442636
4-methoxy-3,5-dimethylphenol
CID 643378
10-hydroxy-1,4,6,9-tetramethylpyrido[3,2-g]quinoline-2,8-dione
CID 69004958
1,3-dimethyl-5-phenoxyindole-2-carbaldehyde
CID 82501585
1-ethynyl-6-hydroxy-8-methylquinolin-4-one
CID 167238606
4-(4-hydroxy-2,6-dimethylphenyl)benzaldehyde
CID 51350055

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde?
The IUPAC name of 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde (CID 105455218) is 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde.
What is the SMILES notation for 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde?
The canonical SMILES for 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde is Cc1c(C=O)n(C)c2c(C)cc(O)cc12.
What is the InChIKey of 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde?
The InChIKey is NMZJVOHDCNVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-7-4-9(15)5-10-8(2)11(6-14)13(3)12(7)10/h4-6,15H,1-3H3.
What are the key properties of 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde?
5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde has a molecular weight of 203.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3,7-trimethylindole-2-carbaldehyde is sourced from PubChem (CID 105455218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).