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

C15H19NO3 — CID 83964760

IUPAC1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
SMILESCc1ccc2c(C)c(C)n(CCCO)c2c1C(=O)O
InChIInChI=1S/C15H19NO3/c1-9-5-6-12-10(2)11(3)16(7-4-8-17)14(12)13(9)15(18)19/h5-6,17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyGEQSONBFLYMZCM-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.65
Rot. Bonds4

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

1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid (PubChem CID 83964760) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
PubChem CID83964760
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid
SMILESCc1ccc2c(C)c(C)n(CCCO)c2c1C(=O)O
InChIInChI=1S/C15H19NO3/c1-9-5-6-12-10(2)11(3)16(7-4-8-17)14(12)13(9)15(18)19/h5-6,17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyGEQSONBFLYMZCM-UHFFFAOYSA-N
XLogP2.65
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2,3,6-trimethylindole-7-carboxylic acid
CID 83964750
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-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2,6-dimethylindole-7-carboxylic acid
CID 83964701
1-(3-hydroxypropyl)-3,6-dimethylindole-7-carboxylic acid
CID 83946407
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-aminopropyl)-3-butyl-2,6-dimethylindole-7-carboxylic acid
CID 83964774
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
1-(3-hydroxypropyl)-5,7-dimethyl-2-oxoquinoline-6-carboxylic acid
CID 82213109
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid (CID 83964760) is 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid is Cc1ccc2c(C)c(C)n(CCCO)c2c1C(=O)O.
What is the InChIKey of 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid?
The InChIKey is GEQSONBFLYMZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-5-6-12-10(2)11(3)16(7-4-8-17)14(12)13(9)15(18)19/h5-6,17H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid?
1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-2,3,6-trimethylindole-7-carboxylic acid is sourced from PubChem (CID 83964760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).