2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid

C13H14N2O3 — CID 117042652

IUPAC2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid
SMILESNCc1ccc2c(c1)CC(=O)N2C1CC1C(=O)O
InChIInChI=1S/C13H14N2O3/c14-6-7-1-2-10-8(3-7)4-12(16)15(10)11-5-9(11)13(17)18/h1-3,9,11H,4-6,14H2,(H,17,18)
InChIKeyUWYJFXSYBLPRGB-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.51
Rot. Bonds3

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

2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 117042652) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid
PubChem CID117042652
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid
SMILESNCc1ccc2c(c1)CC(=O)N2C1CC1C(=O)O
InChIInChI=1S/C13H14N2O3/c14-6-7-1-2-10-8(3-7)4-12(16)15(10)11-5-9(11)13(17)18/h1-3,9,11H,4-6,14H2,(H,17,18)
InChIKeyUWYJFXSYBLPRGB-UHFFFAOYSA-N
XLogP0.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-1-(4-amino-3-methylbutanoyl)-3H-indol-2-one
CID 115156370
methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate
CID 115128429
5-(aminomethyl)-1-[2-(aminomethyl)butanoyl]-3H-indol-2-one
CID 115186974
5-(aminomethyl)-1-[4-(methylamino)butanoyl]-3H-indol-2-one
CID 115155708
methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
CID 115233425
2-[6-(aminomethyl)-2-oxo-3,4-dihydroquinolin-1-yl]-2-oxoacetic acid
CID 115141312
1-(3-amino-2,2-dimethylpropyl)-5-(aminomethyl)-3H-indol-2-one
CID 115200017
5-(aminomethyl)-1-(1-amino-3-methylbutan-2-yl)-3H-indol-2-one
CID 115138116
1-(3-aminobutyl)-5-(aminomethyl)-3H-indol-2-one
CID 115199281
5-(2-aminoethyl)-1-pyrrolidin-3-yl-3H-indol-2-one
CID 115119004
5-(aminomethyl)-1-(pyrrolidin-2-ylmethyl)-3H-indol-2-one
CID 115208250
N-[[(3S,3aS)-6-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 138624481

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid (CID 117042652) is 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid is NCc1ccc2c(c1)CC(=O)N2C1CC1C(=O)O.
What is the InChIKey of 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid?
The InChIKey is UWYJFXSYBLPRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-6-7-1-2-10-8(3-7)4-12(16)15(10)11-5-9(11)13(17)18/h1-3,9,11H,4-6,14H2,(H,17,18).
What are the key properties of 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid?
2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).