3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid

C15H18N2O2 — CID 117042973

IUPAC3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
SMILESCN(Cc1c[nH]c2ccccc12)C1CC(C(=O)O)C1
InChIInChI=1S/C15H18N2O2/c1-17(12-6-10(7-12)15(18)19)9-11-8-16-14-5-3-2-4-13(11)14/h2-5,8,10,12,16H,6-7,9H2,1H3,(H,18,19)
InChIKeyKISGZKNVRGWZBS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.46
Rot. Bonds4

About 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid

3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 117042973) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
PubChem CID117042973
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
SMILESCN(Cc1c[nH]c2ccccc12)C1CC(C(=O)O)C1
InChIInChI=1S/C15H18N2O2/c1-17(12-6-10(7-12)15(18)19)9-11-8-16-14-5-3-2-4-13(11)14/h2-5,8,10,12,16H,6-7,9H2,1H3,(H,18,19)
InChIKeyKISGZKNVRGWZBS-UHFFFAOYSA-N
XLogP2.46
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1H-indol-3-ylmethyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61231228
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
4-N-(1H-indol-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
CID 79123075
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
N-cyclopropyl-2-(1H-indol-3-yl)-N-methylacetamide
CID 43421962
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476
N'-(1H-indol-3-ylmethyl)-N'-methyloxamide
CID 115191974
2-[1H-indol-3-ylmethyl(methyl)amino]acetamide
CID 115259992
2-[[2-(1H-indol-3-yl)acetyl]-methylamino]acetic acid
CID 24707532
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
1-amino-N-(1H-indol-3-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 115189880
(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237209

Frequently Asked Questions

What is the IUPAC name of 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid (CID 117042973) is 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid is CN(Cc1c[nH]c2ccccc12)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is KISGZKNVRGWZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-17(12-6-10(7-12)15(18)19)9-11-8-16-14-5-3-2-4-13(11)14/h2-5,8,10,12,16H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid?
3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117042973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).