3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid

C14H16N2O3 — CID 98017040

IUPAC3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid
SMILESCc1[nH]c2ccccc2c1C(=O)CNCCC(=O)O
InChIInChI=1S/C14H16N2O3/c1-9-14(10-4-2-3-5-11(10)16-9)12(17)8-15-7-6-13(18)19/h2-5,15-16H,6-8H2,1H3,(H,18,19)
InChIKeyDHKHFHOFLMFFGC-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.72
Rot. Bonds6

About 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid

3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 98017040) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID98017040
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid
SMILESCc1[nH]c2ccccc2c1C(=O)CNCCC(=O)O
InChIInChI=1S/C14H16N2O3/c1-9-14(10-4-2-3-5-11(10)16-9)12(17)8-15-7-6-13(18)19/h2-5,15-16H,6-8H2,1H3,(H,18,19)
InChIKeyDHKHFHOFLMFFGC-UHFFFAOYSA-N
XLogP1.72
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 116915904
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
5-[(2-methyl-1H-indole-3-carbonyl)amino]hexanoic acid
CID 82845531
(E)-6-(2-methyl-1H-indol-3-yl)hept-5-enoic acid
CID 82299974
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
2-[(2-methyl-1H-indole-3-carbonyl)amino]oxyacetic acid
CID 63930965
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
3-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682279

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid (CID 98017040) is 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid is Cc1[nH]c2ccccc2c1C(=O)CNCCC(=O)O.
What is the InChIKey of 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is DHKHFHOFLMFFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-14(10-4-2-3-5-11(10)16-9)12(17)8-15-7-6-13(18)19/h2-5,15-16H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid?
3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 98017040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).