3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

C14H16N2O3 — CID 122065768

IUPAC3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1cc2ccccc2[nH]1
InChIInChI=1S/C14H16N2O3/c1-9(14(18)19)13(17)15-7-6-11-8-10-4-2-3-5-12(10)16-11/h2-5,8-9,16H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyDORVNCHOMLRYBE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.55
Rot. Bonds5

About 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065768) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID122065768
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1cc2ccccc2[nH]1
InChIInChI=1S/C14H16N2O3/c1-9(14(18)19)13(17)15-7-6-11-8-10-4-2-3-5-12(10)16-11/h2-5,8-9,16H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyDORVNCHOMLRYBE-UHFFFAOYSA-N
XLogP1.55
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 10465460
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3-(1H-indol-2-yl)-2-methylpropanoic acid
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1-[2-(1H-indol-2-yl)ethyl]-3-naphthalen-1-ylurea
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(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-(1H-indol-2-yl)ethyl]propanamide
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4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
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4-(1H-indol-2-yl)butan-2-one
CID 10954278
1H-indol-2-ylmethylcarbamic acid
CID 68691362
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N-[2-(1H-indol-2-yl)ethyl]methanesulfonamide
CID 20598528

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (CID 122065768) is 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCCc1cc2ccccc2[nH]1.
What is the InChIKey of 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is DORVNCHOMLRYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(14(18)19)13(17)15-7-6-11-8-10-4-2-3-5-12(10)16-11/h2-5,8-9,16H,6-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).