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

C15H17NO3 — CID 116930240

IUPACmethyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(Cc2c(C)[nH]c3ccccc23)COC1
InChIInChI=1S/C15H17NO3/c1-10-12(11-5-3-4-6-13(11)16-10)7-15(8-19-9-15)14(17)18-2/h3-6,16H,7-9H2,1-2H3
InChIKeyNKIWPXGOBAKRIS-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.21
Rot. Bonds3

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

methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate (PubChem CID 116930240) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
PubChem CID116930240
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate
SMILESCOC(=O)C1(Cc2c(C)[nH]c3ccccc23)COC1
InChIInChI=1S/C15H17NO3/c1-10-12(11-5-3-4-6-13(11)16-10)7-15(8-19-9-15)14(17)18-2/h3-6,16H,7-9H2,1-2H3
InChIKeyNKIWPXGOBAKRIS-UHFFFAOYSA-N
XLogP2.21
TPSA51.32 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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
CID 116930115
methyl 2-[3-(2-methyl-1H-indol-3-yl)oxetan-3-yl]acetate
CID 116873455
methyl 3-[(2,4,6-trimethylphenyl)methyl]oxetane-3-carboxylate
CID 116930223
methyl N-[(2-methyl-1H-indol-3-yl)methyl]carbamate
CID 110782329
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
methyl 4-(2-methyl-1H-indol-3-yl)butanoate
CID 10609557
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946262
methyl 2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidine-1-carboxylate
CID 4996754
N-methoxy-2-(2-methyl-1H-indol-3-yl)ethanamine
CID 134536528
[1-[(2-methyl-1H-indol-3-yl)methyl]cyclopropyl]methanamine
CID 116928972
methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate
CID 116930258

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate (CID 116930240) is methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate is COC(=O)C1(Cc2c(C)[nH]c3ccccc23)COC1.
What is the InChIKey of methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate?
The InChIKey is NKIWPXGOBAKRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-12(11-5-3-4-6-13(11)16-10)7-15(8-19-9-15)14(17)18-2/h3-6,16H,7-9H2,1-2H3.
What are the key properties of methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate?
methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 116930240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).