3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid

C14H16N2O3 — CID 115248430

IUPAC3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2c[nH]c3ccccc23)COC1
InChIInChI=1S/C14H16N2O3/c17-13(18)14(8-19-9-14)7-15-5-10-6-16-12-4-2-1-3-11(10)12/h1-4,6,15-16H,5,7-9H2,(H,17,18)
InChIKeyJMVKXMRVYFHSBI-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.36
Rot. Bonds5

About 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid

3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 115248430) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid
PubChem CID115248430
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2c[nH]c3ccccc23)COC1
InChIInChI=1S/C14H16N2O3/c17-13(18)14(8-19-9-14)7-15-5-10-6-16-12-4-2-1-3-11(10)12/h1-4,6,15-16H,5,7-9H2,(H,17,18)
InChIKeyJMVKXMRVYFHSBI-UHFFFAOYSA-N
XLogP1.36
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid
CID 115248431
(1H-indol-3-ylmethylamino)methanol
CID 115228988
3-[[2-(1H-indol-3-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 64890196
2-(1H-indol-3-ylmethylamino)-N-methylacetamide
CID 60664269
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
1-cyclobutyl-N-(1H-indol-3-ylmethyl)methanamine
CID 62332415
3-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 55061964
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
1-[(1H-indole-3-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445167
1-amino-3-(1H-indol-3-ylmethylamino)propan-2-ol
CID 115121376
3-(1H-indol-3-ylmethylamino)-2,2-dimethylpropanamide
CID 103617257
3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
CID 116930115

Frequently Asked Questions

What is the IUPAC name of 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid (CID 115248430) is 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid is O=C(O)C1(CNCc2c[nH]c3ccccc23)COC1.
What is the InChIKey of 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is JMVKXMRVYFHSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13(18)14(8-19-9-14)7-15-5-10-6-16-12-4-2-1-3-11(10)12/h1-4,6,15-16H,5,7-9H2,(H,17,18).
What are the key properties of 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid?
3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).