3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid

C14H15NO3 — CID 116930115

IUPAC3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CC1(C(=O)O)COC1
InChIInChI=1S/C14H15NO3/c1-9-11(6-14(13(16)17)7-18-8-14)10-4-2-3-5-12(10)15-9/h2-5,15H,6-8H2,1H3,(H,16,17)
InChIKeyVSRVBZHDWHMFLR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.12
Rot. Bonds3

About 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid

3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116930115) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116930115
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
SMILESCc1[nH]c2ccccc2c1CC1(C(=O)O)COC1
InChIInChI=1S/C14H15NO3/c1-9-11(6-14(13(16)17)7-18-8-14)10-4-2-3-5-12(10)15-9/h2-5,15H,6-8H2,1H3,(H,16,17)
InChIKeyVSRVBZHDWHMFLR-UHFFFAOYSA-N
XLogP2.12
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
CID 116930240
1-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544579
4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543132
[1-[(2-methyl-1H-indol-3-yl)methyl]cyclopropyl]methanamine
CID 116928972
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
(E)-4-(2-methyl-1H-indol-3-yl)but-2-enoic acid
CID 116866024
3-[(2-methyl-1H-indole-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 64888814
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
methyl 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]acetate
CID 116873455

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid (CID 116930115) is 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid is Cc1[nH]c2ccccc2c1CC1(C(=O)O)COC1.
What is the InChIKey of 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is VSRVBZHDWHMFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-9-11(6-14(13(16)17)7-18-8-14)10-4-2-3-5-12(10)15-9/h2-5,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid?
3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116930115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).