methyl 3-(1H-indol-7-yl)-2-oxopropanoate

C12H11NO3 — CID 70445852

IUPACmethyl 3-(1H-indol-7-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C12H11NO3/c1-16-12(15)10(14)7-9-4-2-3-8-5-6-13-11(8)9/h2-6,13H,7H2,1H3
InChIKeyWBCIHFRXOJUJOI-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.45
Rot. Bonds3

About methyl 3-(1H-indol-7-yl)-2-oxopropanoate

methyl 3-(1H-indol-7-yl)-2-oxopropanoate (PubChem CID 70445852) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 3-(1H-indol-7-yl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-7-yl)-2-oxopropanoate
PubChem CID70445852
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 3-(1H-indol-7-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1cccc2cc[nH]c12
InChIInChI=1S/C12H11NO3/c1-16-12(15)10(14)7-9-4-2-3-8-5-6-13-11(8)9/h2-6,13H,7H2,1H3
InChIKeyWBCIHFRXOJUJOI-UHFFFAOYSA-N
XLogP1.45
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(1H-indol-7-yl)-2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(1H-indol-7-ylmethylamino)benzoate
CID 102909440
methyl 3-(2-iodophenyl)-2-oxopropanoate
CID 18370904
methyl 1H-indole-7-carboxylate;hydrochloride
CID 175318571
2-(1H-indol-7-ylmethylamino)-N-methylacetamide
CID 103640761
2-(1H-indol-7-yl)ethanol
CID 22556873
1-(1H-indol-7-yl)-N-methylmethanesulfonamide
CID 146446841
7-(2,2-dimethylpropyl)-1H-indole
CID 69029945
7-[(2-methylpropan-2-yl)oxymethyl]-1H-indole
CID 59674725
N-(1H-indol-7-ylmethyl)-2-methoxy-2-methylpropan-1-amine
CID 113243504
(2R)-1-(1H-indol-7-ylmethylamino)propan-2-ol
CID 96903920
methyl (3R)-3-amino-3-(1H-indol-7-yl)propanoate
CID 165356161
4-(1H-indol-7-ylmethyl)benzoic acid
CID 175513597

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-7-yl)-2-oxopropanoate?
The IUPAC name of methyl 3-(1H-indol-7-yl)-2-oxopropanoate (CID 70445852) is methyl 3-(1H-indol-7-yl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(1H-indol-7-yl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(1H-indol-7-yl)-2-oxopropanoate is COC(=O)C(=O)Cc1cccc2cc[nH]c12.
What is the InChIKey of methyl 3-(1H-indol-7-yl)-2-oxopropanoate?
The InChIKey is WBCIHFRXOJUJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(15)10(14)7-9-4-2-3-8-5-6-13-11(8)9/h2-6,13H,7H2,1H3.
What are the key properties of methyl 3-(1H-indol-7-yl)-2-oxopropanoate?
methyl 3-(1H-indol-7-yl)-2-oxopropanoate has a molecular weight of 217.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-7-yl)-2-oxopropanoate is sourced from PubChem (CID 70445852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).