2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid

C13H13ClN2O3 — CID 154514584

IUPAC2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-7(17)13(15,12(18)19)5-8-6-16-11-4-9(14)2-3-10(8)11/h2-4,6,16H,5,15H2,1H3,(H,18,19)
InChIKeyUFCSNADDXLZBEZ-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.73
Rot. Bonds4

About 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid

2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid (PubChem CID 154514584) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid
PubChem CID154514584
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid
SMILESCC(=O)C(N)(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-7(17)13(15,12(18)19)5-8-6-16-11-4-9(14)2-3-10(8)11/h2-4,6,16H,5,15H2,1H3,(H,18,19)
InChIKeyUFCSNADDXLZBEZ-UHFFFAOYSA-N
XLogP1.73
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(2,2-dimethylpropyl)-1H-indole
CID 59153141
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
2-(7-chloro-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84700341
3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
CID 121353891
6-chloro-3-(3-methylbut-2-enyl)-1H-indole
CID 11074898
2-(6-chloro-1H-indol-3-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 111543131
2-(6-chloro-1H-indol-3-yl)ethyl N-methylcarbamate
CID 175327400
3-(bromomethyl)-6-chloro-1H-indole
CID 131288743
N-[(6-chloro-1H-indol-3-yl)methyl]-3-methylpentan-3-amine
CID 106328237
O-[(6-chloro-1H-indol-3-yl)methyl]hydroxylamine
CID 117196286
N-(6-chloro-1H-indol-3-yl)-N-ethylacetamide
CID 70220108

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid?
The IUPAC name of 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid (CID 154514584) is 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid?
The canonical SMILES for 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid is CC(=O)C(N)(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O.
What is the InChIKey of 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid?
The InChIKey is UFCSNADDXLZBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7(17)13(15,12(18)19)5-8-6-16-11-4-9(14)2-3-10(8)11/h2-4,6,16H,5,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid?
2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid has a molecular weight of 280.71 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(6-chloro-1H-indol-3-yl)methyl]-3-oxobutanoic acid is sourced from PubChem (CID 154514584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).