3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid

C14H16N2O3 — CID 117042878

IUPAC3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid
SMILESCNc1ccc2c(c1)CC(=O)N2C1CC(C(=O)O)C1
InChIInChI=1S/C14H16N2O3/c1-15-10-2-3-12-8(4-10)7-13(17)16(12)11-5-9(6-11)14(18)19/h2-4,9,11,15H,5-7H2,1H3,(H,18,19)
InChIKeyVNGHPVURYCYNBX-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.48
Rot. Bonds3

About 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid

3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 117042878) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID117042878
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid
SMILESCNc1ccc2c(c1)CC(=O)N2C1CC(C(=O)O)C1
InChIInChI=1S/C14H16N2O3/c1-15-10-2-3-12-8(4-10)7-13(17)16(12)11-5-9(6-11)14(18)19/h2-4,9,11,15H,5-7H2,1H3,(H,18,19)
InChIKeyVNGHPVURYCYNBX-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid (CID 117042878) is 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid is CNc1ccc2c(c1)CC(=O)N2C1CC(C(=O)O)C1.
What is the InChIKey of 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is VNGHPVURYCYNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-10-2-3-12-8(4-10)7-13(17)16(12)11-5-9(6-11)14(18)19/h2-4,9,11,15H,5-7H2,1H3,(H,18,19).
What are the key properties of 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid?
3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methylamino)-2-oxo-3H-indol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117042878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).