methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate

C13H14N2O3 — CID 110730795

IUPACmethyl 4-(1H-indol-6-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C13H14N2O3/c1-18-13(17)5-4-12(16)15-10-3-2-9-6-7-14-11(9)8-10/h2-3,6-8,14H,4-5H2,1H3,(H,15,16)
InChIKeyMPXFOAOXUKOMOR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.06
Rot. Bonds4

About methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate

methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate (PubChem CID 110730795) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1H-indol-6-ylamino)-4-oxobutanoate
PubChem CID110730795
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 4-(1H-indol-6-ylamino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C13H14N2O3/c1-18-13(17)5-4-12(16)15-10-3-2-9-6-7-14-11(9)8-10/h2-3,6-8,14H,4-5H2,1H3,(H,15,16)
InChIKeyMPXFOAOXUKOMOR-UHFFFAOYSA-N
XLogP2.06
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-5-ylamino)-4-oxobutanoic acid
CID 54867490
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoate
CID 47157162
2-(4-fluorophenoxy)-N-(1H-indol-6-yl)acetamide
CID 110730844
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058761
N-(4-ethylphenyl)-2-(1H-indol-6-yl)acetamide
CID 110476500
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
N-(1H-indol-6-yl)prop-2-enamide
CID 125475014
N-(1H-indol-6-yl)-2-(4-methoxyindol-1-yl)acetamide
CID 52905291
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate (CID 110730795) is methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate?
The InChIKey is MPXFOAOXUKOMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-13(17)5-4-12(16)15-10-3-2-9-6-7-14-11(9)8-10/h2-3,6-8,14H,4-5H2,1H3,(H,15,16).
What are the key properties of methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate?
methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate has a molecular weight of 246.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-indol-6-ylamino)-4-oxobutanoate is sourced from PubChem (CID 110730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).