3-pentoxy-1H-indole-2-carboxylic acid

C14H17NO3 — CID 174363847

IUPAC3-pentoxy-1H-indole-2-carboxylic acid
SMILESCCCCCOc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C14H17NO3/c1-2-3-6-9-18-13-10-7-4-5-8-11(10)15-12(13)14(16)17/h4-5,7-8,15H,2-3,6,9H2,1H3,(H,16,17)
InChIKeyJRASAMXZYOBTBG-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.44
Rot. Bonds6

About 3-pentoxy-1H-indole-2-carboxylic acid

3-pentoxy-1H-indole-2-carboxylic acid (PubChem CID 174363847) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-pentoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-pentoxy-1H-indole-2-carboxylic acid
PubChem CID174363847
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-pentoxy-1H-indole-2-carboxylic acid
SMILESCCCCCOc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C14H17NO3/c1-2-3-6-9-18-13-10-7-4-5-8-11(10)15-12(13)14(16)17/h4-5,7-8,15H,2-3,6,9H2,1H3,(H,16,17)
InChIKeyJRASAMXZYOBTBG-UHFFFAOYSA-N
XLogP3.44
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
(4-hexoxy-2-oxo-1H-quinolin-3-yl) formate
CID 140979730
9,10-dioctoxyanthracene
CID 21304201
3-propoxy-1H-indol-2-ol
CID 54179450
9H-carbazole;propanoic acid
CID 68841226
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
CID 145301705
2-heptoxy-3-methylbenzoic acid
CID 54560597
3-amino-2-pentoxybenzoic acid
CID 112579762
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-pentoxy-1H-indole-2-carboxylic acid (CID 174363847) is 3-pentoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-pentoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-pentoxy-1H-indole-2-carboxylic acid is CCCCCOc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-pentoxy-1H-indole-2-carboxylic acid?
The InChIKey is JRASAMXZYOBTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-6-9-18-13-10-7-4-5-8-11(10)15-12(13)14(16)17/h4-5,7-8,15H,2-3,6,9H2,1H3,(H,16,17).
What are the key properties of 3-pentoxy-1H-indole-2-carboxylic acid?
3-pentoxy-1H-indole-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 174363847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).