6-(oxan-4-yl)-1H-indole-2-carboxylic acid

C14H15NO3 — CID 176653624

IUPAC6-(oxan-4-yl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C3CCOCC3)cc2[nH]1
InChIInChI=1S/C14H15NO3/c16-14(17)13-8-11-2-1-10(7-12(11)15-13)9-3-5-18-6-4-9/h1-2,7-9,15H,3-6H2,(H,16,17)
InChIKeyRSFSJGARGPPLTQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.76
Rot. Bonds2

About 6-(oxan-4-yl)-1H-indole-2-carboxylic acid

6-(oxan-4-yl)-1H-indole-2-carboxylic acid (PubChem CID 176653624) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-(oxan-4-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-(oxan-4-yl)-1H-indole-2-carboxylic acid
PubChem CID176653624
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name6-(oxan-4-yl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C3CCOCC3)cc2[nH]1
InChIInChI=1S/C14H15NO3/c16-14(17)13-8-11-2-1-10(7-12(11)15-13)9-3-5-18-6-4-9/h1-2,7-9,15H,3-6H2,(H,16,17)
InChIKeyRSFSJGARGPPLTQ-UHFFFAOYSA-N
XLogP2.76
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-cyclopropyl-1H-indole-2-carboxylic acid
CID 79983056
5-(1-propylpiperidin-4-yl)-1H-indole-2-carboxylic acid
CID 90097858
6-tert-butyl-1H-indole-2-carboxylic acid
CID 5172468
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
6-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylic acid
CID 132843535
6-(2-morpholin-4-ylethylcarbamoyl)-1H-indole-2-carboxylic acid
CID 19608777
6-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid
CID 39232374
3-amino-5-(oxan-4-yl)benzoic acid
CID 67514172
6-(dimethylamino)-1H-indole-2-carboxylic acid;hydrochloride
CID 17389553
6-cyclopropyl-N-(2,5-diaminopentyl)-1H-indole-2-carboxamide;hydrochloride
CID 135324678
ethane;1H-indole-2-carboxylic acid
CID 91052830
2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid
CID 177359311

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-yl)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-(oxan-4-yl)-1H-indole-2-carboxylic acid (CID 176653624) is 6-(oxan-4-yl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-(oxan-4-yl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-(oxan-4-yl)-1H-indole-2-carboxylic acid is O=C(O)c1cc2ccc(C3CCOCC3)cc2[nH]1.
What is the InChIKey of 6-(oxan-4-yl)-1H-indole-2-carboxylic acid?
The InChIKey is RSFSJGARGPPLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-14(17)13-8-11-2-1-10(7-12(11)15-13)9-3-5-18-6-4-9/h1-2,7-9,15H,3-6H2,(H,16,17).
What are the key properties of 6-(oxan-4-yl)-1H-indole-2-carboxylic acid?
6-(oxan-4-yl)-1H-indole-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 176653624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).