1-(oxan-2-ylmethyl)indole-5-carboxylic acid

C15H17NO3 — CID 63935795

IUPAC1-(oxan-2-ylmethyl)indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2CC2CCCCO2)c1
InChIInChI=1S/C15H17NO3/c17-15(18)12-4-5-14-11(9-12)6-7-16(14)10-13-3-1-2-8-19-13/h4-7,9,13H,1-3,8,10H2,(H,17,18)
InChIKeyKQZQUJXXXDEXBZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.91
Rot. Bonds3

About 1-(oxan-2-ylmethyl)indole-5-carboxylic acid

1-(oxan-2-ylmethyl)indole-5-carboxylic acid (PubChem CID 63935795) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)indole-5-carboxylic acid
PubChem CID63935795
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-(oxan-2-ylmethyl)indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2CC2CCCCO2)c1
InChIInChI=1S/C15H17NO3/c17-15(18)12-4-5-14-11(9-12)6-7-16(14)10-13-3-1-2-8-19-13/h4-7,9,13H,1-3,8,10H2,(H,17,18)
InChIKeyKQZQUJXXXDEXBZ-UHFFFAOYSA-N
XLogP2.91
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
N,1-diethyl-N-[[(2R)-oxan-2-yl]methyl]indole-5-carboxamide
CID 125169183
1-[2-(cyclopentylamino)-2-oxoethyl]indole-5-carboxylic acid
CID 63748060
[1-(oxolan-2-ylmethyl)indol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 57456467
2-[5-[[2-(oxan-2-yl)acetyl]amino]indol-1-yl]acetic acid
CID 120687451
1-(oxetan-2-ylmethyl)indazole-5-carboxylic acid
CID 155191752
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
6-fluoro-1-(oxolan-2-ylmethyl)indole
CID 116619846
1-[1-(oxolan-2-ylmethyl)indol-5-yl]butan-2-amine
CID 102917685

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)indole-5-carboxylic acid?
The IUPAC name of 1-(oxan-2-ylmethyl)indole-5-carboxylic acid (CID 63935795) is 1-(oxan-2-ylmethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(oxan-2-ylmethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(oxan-2-ylmethyl)indole-5-carboxylic acid is O=C(O)c1ccc2c(ccn2CC2CCCCO2)c1.
What is the InChIKey of 1-(oxan-2-ylmethyl)indole-5-carboxylic acid?
The InChIKey is KQZQUJXXXDEXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-15(18)12-4-5-14-11(9-12)6-7-16(14)10-13-3-1-2-8-19-13/h4-7,9,13H,1-3,8,10H2,(H,17,18).
What are the key properties of 1-(oxan-2-ylmethyl)indole-5-carboxylic acid?
1-(oxan-2-ylmethyl)indole-5-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)indole-5-carboxylic acid is sourced from PubChem (CID 63935795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).