1H-indol-4-yl 1-methylazetidine-3-carboxylate

C13H14N2O2 — CID 175856178

IUPAC1H-indol-4-yl 1-methylazetidine-3-carboxylate
SMILESCN1CC(C(=O)Oc2cccc3[nH]ccc23)C1
InChIInChI=1S/C13H14N2O2/c1-15-7-9(8-15)13(16)17-12-4-2-3-11-10(12)5-6-14-11/h2-6,9,14H,7-8H2,1H3
InChIKeyZDSLLFQOTJASQC-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.63
Rot. Bonds2

About 1H-indol-4-yl 1-methylazetidine-3-carboxylate

1H-indol-4-yl 1-methylazetidine-3-carboxylate (PubChem CID 175856178) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1H-indol-4-yl 1-methylazetidine-3-carboxylate.

Molecular Properties

Compound Name1H-indol-4-yl 1-methylazetidine-3-carboxylate
PubChem CID175856178
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1H-indol-4-yl 1-methylazetidine-3-carboxylate
SMILESCN1CC(C(=O)Oc2cccc3[nH]ccc23)C1
InChIInChI=1S/C13H14N2O2/c1-15-7-9(8-15)13(16)17-12-4-2-3-11-10(12)5-6-14-11/h2-6,9,14H,7-8H2,1H3
InChIKeyZDSLLFQOTJASQC-UHFFFAOYSA-N
XLogP1.63
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1H-indol-4-yl piperazine-1-carboxylate
CID 152749012
CID 58110672
CID 58110672
[4-(1H-indol-4-yloxy)piperidin-1-yl]-(oxan-4-yl)methanone
CID 126951435
1H-indol-4-yl (4-nitrophenyl) carbonate
CID 154000024
2-methylpropyl 4-(1H-indol-4-yloxy)piperidine-1-carboxylate
CID 68843107
[1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-yl] cyclohexanecarboxylate
CID 154158543
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
4-[4-(1H-indol-4-yloxy)piperidine-1-carbonyl]-1-(oxan-4-yl)pyrrolidin-2-one
CID 126951467
2-[4-(1H-indol-4-yloxy)piperidin-1-yl]cyclobutan-1-ol
CID 126951743
2-(1H-indol-4-yl)-N-(1-methylpiperidin-3-yl)acetamide
CID 100959575
(3-aminoazetidin-1-yl)-(1H-indol-4-yl)methanone
CID 65245171
5-[[4-(1H-indol-4-yloxy)piperidin-1-yl]methyl]-1-methylpyridin-2-one
CID 126951612

Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-yl 1-methylazetidine-3-carboxylate?
The IUPAC name of 1H-indol-4-yl 1-methylazetidine-3-carboxylate (CID 175856178) is 1H-indol-4-yl 1-methylazetidine-3-carboxylate.
What is the SMILES notation for 1H-indol-4-yl 1-methylazetidine-3-carboxylate?
The canonical SMILES for 1H-indol-4-yl 1-methylazetidine-3-carboxylate is CN1CC(C(=O)Oc2cccc3[nH]ccc23)C1.
What is the InChIKey of 1H-indol-4-yl 1-methylazetidine-3-carboxylate?
The InChIKey is ZDSLLFQOTJASQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-7-9(8-15)13(16)17-12-4-2-3-11-10(12)5-6-14-11/h2-6,9,14H,7-8H2,1H3.
What are the key properties of 1H-indol-4-yl 1-methylazetidine-3-carboxylate?
1H-indol-4-yl 1-methylazetidine-3-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-yl 1-methylazetidine-3-carboxylate is sourced from PubChem (CID 175856178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).