methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate

C18H24N2O3 — CID 118985854

IUPACmethyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCn1ccc2c(C)cccc21)C(C)C
InChIInChI=1S/C18H24N2O3/c1-12(2)17(18(22)23-4)19-16(21)9-11-20-10-8-14-13(3)6-5-7-15(14)20/h5-8,10,12,17H,9,11H2,1-4H3,(H,19,21)
InChIKeyGUHSBBDIORRNDC-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.65
Rot. Bonds6

About methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate

methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate (PubChem CID 118985854) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate
PubChem CID118985854
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namemethyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate
SMILESCOC(=O)C(NC(=O)CCn1ccc2c(C)cccc21)C(C)C
InChIInChI=1S/C18H24N2O3/c1-12(2)17(18(22)23-4)19-16(21)9-11-20-10-8-14-13(3)6-5-7-15(14)20/h5-8,10,12,17H,9,11H2,1-4H3,(H,19,21)
InChIKeyGUHSBBDIORRNDC-UHFFFAOYSA-N
XLogP2.65
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate
CID 91641076
methyl (2S)-2-[[2-(4-acetamidoindol-1-yl)acetyl]amino]-3-methylbutanoate
CID 91638079
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621
5-(4-methylindol-1-yl)pentanehydrazide
CID 55214450
4-(4-methylindol-1-yl)butan-1-amine
CID 43163516
3-(4-methylindol-1-yl)-1-phenylpropan-1-one
CID 116691890
methyl 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoate
CID 43623190
2-(4-methylindol-1-yl)-N-pentan-3-ylacetamide
CID 116620187
N-(3-methylbutyl)-2-(4-methylindol-1-yl)acetamide
CID 116620292
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid
CID 124645308
3-(4-propoxyindol-1-yl)propanehydrazide
CID 83162357

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate (CID 118985854) is methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate is COC(=O)C(NC(=O)CCn1ccc2c(C)cccc21)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate?
The InChIKey is GUHSBBDIORRNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12(2)17(18(22)23-4)19-16(21)9-11-20-10-8-14-13(3)6-5-7-15(14)20/h5-8,10,12,17H,9,11H2,1-4H3,(H,19,21).
What are the key properties of methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate?
methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate has a molecular weight of 316.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate is sourced from PubChem (CID 118985854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).