3-octyl-1H-indole-6-carboxylic acid

C17H23NO2 — CID 12797257

IUPAC3-octyl-1H-indole-6-carboxylic acid
SMILESCCCCCCCCc1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-6-7-8-14-12-18-16-11-13(17(19)20)9-10-15(14)16/h9-12,18H,2-8H2,1H3,(H,19,20)
InChIKeyYEYTUKVZXJDJMO-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.77
Rot. Bonds8

About 3-octyl-1H-indole-6-carboxylic acid

3-octyl-1H-indole-6-carboxylic acid (PubChem CID 12797257) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-octyl-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-octyl-1H-indole-6-carboxylic acid
PubChem CID12797257
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-octyl-1H-indole-6-carboxylic acid
SMILESCCCCCCCCc1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-6-7-8-14-12-18-16-11-13(17(19)20)9-10-15(14)16/h9-12,18H,2-8H2,1H3,(H,19,20)
InChIKeyYEYTUKVZXJDJMO-UHFFFAOYSA-N
XLogP4.77
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-hydroxy-4-undecylbenzoic acid
CID 101311225
3,4-didodecylbenzoic acid
CID 71073316
2-heptadecylterephthalic acid
CID 19597057
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
3-hexyl-1H-indole-6-carbaldehyde
CID 156692445
3-heptyl-1H-indole
CID 15360907
3-(3-hydroxypropyl)-1H-indole-5-carboxylic acid
CID 19921669
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709

Frequently Asked Questions

What is the IUPAC name of 3-octyl-1H-indole-6-carboxylic acid?
The IUPAC name of 3-octyl-1H-indole-6-carboxylic acid (CID 12797257) is 3-octyl-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-octyl-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-octyl-1H-indole-6-carboxylic acid is CCCCCCCCc1c[nH]c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-octyl-1H-indole-6-carboxylic acid?
The InChIKey is YEYTUKVZXJDJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-3-4-5-6-7-8-14-12-18-16-11-13(17(19)20)9-10-15(14)16/h9-12,18H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-octyl-1H-indole-6-carboxylic acid?
3-octyl-1H-indole-6-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 12797257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).