methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate

C14H18N2O3 — CID 115233425

IUPACmethyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)Cc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O3/c1-19-14(18)3-2-6-16-12-5-4-10(9-15)7-11(12)8-13(16)17/h4-5,7H,2-3,6,8-9,15H2,1H3
InChIKeyKYWXKMZNSLVXBE-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.99
Rot. Bonds5

About methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate

methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate (PubChem CID 115233425) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
PubChem CID115233425
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)Cc2cc(CN)ccc21
InChIInChI=1S/C14H18N2O3/c1-19-14(18)3-2-6-16-12-5-4-10(9-15)7-11(12)8-13(16)17/h4-5,7H,2-3,6,8-9,15H2,1H3
InChIKeyKYWXKMZNSLVXBE-UHFFFAOYSA-N
XLogP0.99
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
CID 82350338
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
methyl 2-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]-2-methylpropanoate
CID 115128429
5-(2-aminoethyl)-1-(3-hydroxypropyl)-3H-indol-2-one
CID 115217029
1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one
CID 115202033
1-(3-amino-2,2-dimethylpropyl)-5-(aminomethyl)-3H-indol-2-one
CID 115200017
5-amino-1-(4-oxopentyl)-3H-indol-2-one
CID 115236208
4-(5-amino-2-oxo-3H-indol-1-yl)-N-methylbutanamide
CID 63892495
methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190559
methyl 2-(5-methyl-2-oxo-3H-indol-1-yl)acetate
CID 58828801
5-(2-aminoethyl)-1-(4-aminopentyl)-3H-indol-2-one
CID 115204017

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate?
The IUPAC name of methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate (CID 115233425) is methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate is COC(=O)CCCN1C(=O)Cc2cc(CN)ccc21.
What is the InChIKey of methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate?
The InChIKey is KYWXKMZNSLVXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-14(18)3-2-6-16-12-5-4-10(9-15)7-11(12)8-13(16)17/h4-5,7H,2-3,6,8-9,15H2,1H3.
What are the key properties of methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate?
methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate has a molecular weight of 262.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(aminomethyl)-2-oxo-3H-indol-1-yl]butanoate is sourced from PubChem (CID 115233425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).