1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid

C16H21NO3 — CID 62229225

IUPAC1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(CCCCCO)c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H21NO3/c1-11-12(2)17(8-4-3-5-9-18)15-7-6-13(16(19)20)10-14(11)15/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyFPZJVOFKXRITEH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.12
Rot. Bonds6

About 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid

1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid (PubChem CID 62229225) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
PubChem CID62229225
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(CCCCCO)c2ccc(C(=O)O)cc12
InChIInChI=1S/C16H21NO3/c1-11-12(2)17(8-4-3-5-9-18)15-7-6-13(16(19)20)10-14(11)15/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20)
InChIKeyFPZJVOFKXRITEH-UHFFFAOYSA-N
XLogP3.12
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid (CID 62229225) is 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid is Cc1c(C)n(CCCCCO)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is FPZJVOFKXRITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-12(2)17(8-4-3-5-9-18)15-7-6-13(16(19)20)10-14(11)15/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid?
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 62229225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).