1-(oxan-4-ylmethyl)indole-4-carboxylic acid

C15H17NO3 — CID 62385888

IUPAC1-(oxan-4-ylmethyl)indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2CC1CCOCC1
InChIInChI=1S/C15H17NO3/c17-15(18)13-2-1-3-14-12(13)4-7-16(14)10-11-5-8-19-9-6-11/h1-4,7,11H,5-6,8-10H2,(H,17,18)
InChIKeyMALIFINGUHWPHO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.77
Rot. Bonds3

About 1-(oxan-4-ylmethyl)indole-4-carboxylic acid

1-(oxan-4-ylmethyl)indole-4-carboxylic acid (PubChem CID 62385888) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)indole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)indole-4-carboxylic acid
PubChem CID62385888
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-(oxan-4-ylmethyl)indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2CC1CCOCC1
InChIInChI=1S/C15H17NO3/c17-15(18)13-2-1-3-14-12(13)4-7-16(14)10-11-5-8-19-9-6-11/h1-4,7,11H,5-6,8-10H2,(H,17,18)
InChIKeyMALIFINGUHWPHO-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)indole-4-carboxylic acid
CID 43316618
4-ethoxy-1-(oxan-4-ylmethyl)indole
CID 83174245
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]indole-4-carboxylic acid
CID 61489506
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]indole-4-carboxylic acid
CID 61488702
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
3-[1-(cyclopropylmethyl)indol-4-yl]propanoic acid
CID 115107009
1-[(E)-but-2-enyl]indole-4-carboxylic acid
CID 43316639
1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
CID 121494134
1-[1-(cyclobutylmethyl)indol-4-yl]propan-2-one
CID 115106908
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
[1-(oxolan-3-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11529923

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)indole-4-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)indole-4-carboxylic acid (CID 62385888) is 1-(oxan-4-ylmethyl)indole-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)indole-4-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)indole-4-carboxylic acid is O=C(O)c1cccc2c1ccn2CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)indole-4-carboxylic acid?
The InChIKey is MALIFINGUHWPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-15(18)13-2-1-3-14-12(13)4-7-16(14)10-11-5-8-19-9-6-11/h1-4,7,11H,5-6,8-10H2,(H,17,18).
What are the key properties of 1-(oxan-4-ylmethyl)indole-4-carboxylic acid?
1-(oxan-4-ylmethyl)indole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)indole-4-carboxylic acid is sourced from PubChem (CID 62385888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).