1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid

C16H21NO4 — CID 83964701

IUPAC1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
SMILESCc1ccc2c(CCCO)c(C)n(CCO)c2c1C(=O)O
InChIInChI=1S/C16H21NO4/c1-10-5-6-13-12(4-3-8-18)11(2)17(7-9-19)15(13)14(10)16(20)21/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyAPVUAGRNGZYOLV-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.87
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid

1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid (PubChem CID 83964701) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
PubChem CID83964701
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
SMILESCc1ccc2c(CCCO)c(C)n(CCO)c2c1C(=O)O
InChIInChI=1S/C16H21NO4/c1-10-5-6-13-12(4-3-8-18)11(2)17(7-9-19)15(13)14(10)16(20)21/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyAPVUAGRNGZYOLV-UHFFFAOYSA-N
XLogP1.87
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964764
3-(2-aminoethyl)-1-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964766
1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
CID 83964760
1-(3-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
1-butyl-3-ethyl-2,6-dimethylindole-7-carboxylic acid
CID 83964747
3-(3-hydroxypropyl)-1,6-dimethylindole-7-carboxylic acid
CID 83946348
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407
1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
1-butyl-3-(3-hydroxypropyl)-2,7-dimethylindole-5-carboxylic acid
CID 83964347
1-ethyl-3-formyl-2,6-dimethylindole-7-carboxylic acid
CID 83947324
3-(3-aminopropyl)-1-(3-hydroxypropyl)-6-methylindole-7-carboxylic acid
CID 83946411

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid (CID 83964701) is 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid is Cc1ccc2c(CCCO)c(C)n(CCO)c2c1C(=O)O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
The InChIKey is APVUAGRNGZYOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-5-6-13-12(4-3-8-18)11(2)17(7-9-19)15(13)14(10)16(20)21/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid?
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).