methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate

C16H22N2O2 — CID 146188971

IUPACmethyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-11(16(19)20-3)9-17-12(2)8-13-10-18-15-7-5-4-6-14(13)15/h4-7,10-12,17-18H,8-9H2,1-3H3
InChIKeyXIEZWVCYBPEYEX-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.50
Rot. Bonds6

About methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate

methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate (PubChem CID 146188971) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
PubChem CID146188971
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(C)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-11(16(19)20-3)9-17-12(2)8-13-10-18-15-7-5-4-6-14(13)15/h4-7,10-12,17-18H,8-9H2,1-3H3
InChIKeyXIEZWVCYBPEYEX-UHFFFAOYSA-N
XLogP2.50
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
N'-[1-(1H-indol-3-yl)propan-2-yl]ethane-1,2-diamine
CID 3497526
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]-2-methoxyacetamide
CID 53348431
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate (CID 146188971) is methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate is COC(=O)C(C)CNC(C)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate?
The InChIKey is XIEZWVCYBPEYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(16(19)20-3)9-17-12(2)8-13-10-18-15-7-5-4-6-14(13)15/h4-7,10-12,17-18H,8-9H2,1-3H3.
What are the key properties of methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate?
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate has a molecular weight of 274.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate is sourced from PubChem (CID 146188971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).