methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate

C14H18N2O3 — CID 115128429

IUPACmethyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1C(=O)Cc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O3/c1-14(2,13(18)19-3)16-11-5-4-9(8-15)6-10(11)7-12(16)17/h4-6H,7-8,15H2,1-3H3
InChIKeyQENLGINXFFBBKH-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.99
Rot. Bonds3

About methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate

methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate (PubChem CID 115128429) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate
PubChem CID115128429
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N1C(=O)Cc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O3/c1-14(2,13(18)19-3)16-11-5-4-9(8-15)6-10(11)7-12(16)17/h4-6H,7-8,15H2,1-3H3
InChIKeyQENLGINXFFBBKH-UHFFFAOYSA-N
XLogP0.99
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
CID 115233425
1-(3-amino-2,2-dimethylpropyl)-5-(aminomethyl)-3H-indol-2-one
CID 115200017
methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190559
5-(aminomethyl)-1-[4-(methylamino)butanoyl]-3H-indol-2-one
CID 115155708
1-(1-amino-2-methylpropan-2-yl)-5-methoxy-3H-indol-2-one
CID 67943811
5-(aminomethyl)-1-(4-amino-3-methylbutanoyl)-3H-indol-2-one
CID 115156370
5-(aminomethyl)-1-[2-(propan-2-ylamino)ethyl]-3H-indol-2-one
CID 115206450
1-(3-aminobutyl)-5-(aminomethyl)-3H-indol-2-one
CID 115199281
1-(1-hydroxy-2-methylpropan-2-yl)-5-[2-(methylamino)ethyl]-3H-indol-2-one
CID 115133664
5-(aminomethyl)-1-[2-(aminomethyl)butanoyl]-3H-indol-2-one
CID 115186974
2-(5-chloro-2-oxo-3H-indol-1-yl)-2-methoxypropanamide
CID 90968419
6-(aminomethyl)-1-[2-methyl-2-(methylamino)propyl]-3,4-dihydroquinolin-2-one
CID 115222243

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate (CID 115128429) is methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)N1C(=O)Cc2cc(CN)ccc21.
What is the InChIKey of methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate?
The InChIKey is QENLGINXFFBBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,13(18)19-3)16-11-5-4-9(8-15)6-10(11)7-12(16)17/h4-6H,7-8,15H2,1-3H3.
What are the key properties of methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate?
methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate has a molecular weight of 262.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 115128429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).