2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid

C17H21NO3 — CID 65162686

IUPAC2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
SMILESCc1c(C)n(CCC2CCCO2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H21NO3/c1-11-12(2)18(8-7-14-4-3-9-21-14)16-6-5-13(17(19)20)10-15(11)16/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyADBXWWNEZGRNBP-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.53
Rot. Bonds4

About 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid

2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid (PubChem CID 65162686) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
PubChem CID65162686
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
SMILESCc1c(C)n(CCC2CCCO2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H21NO3/c1-11-12(2)18(8-7-14-4-3-9-21-14)16-6-5-13(17(19)20)10-15(11)16/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyADBXWWNEZGRNBP-UHFFFAOYSA-N
XLogP3.53
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indol-5-yl]methanamine
CID 65165629
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
2,5-dimethyl-1-[2-(oxan-2-yl)ethyl]pyrrole-3-carboxylic acid
CID 114135752
1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
CID 62309566
2-methyl-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115543363
2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
CID 29267362
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 106003570
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid (CID 65162686) is 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid is Cc1c(C)n(CCC2CCCO2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid?
The InChIKey is ADBXWWNEZGRNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-12(2)18(8-7-14-4-3-9-21-14)16-6-5-13(17(19)20)10-15(11)16/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid?
2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid is sourced from PubChem (CID 65162686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).