methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate

C14H14N2O4 — CID 121230644

IUPACmethyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)C(=O)N(C)C)c2c1
InChIInChI=1S/C14H14N2O4/c1-16(2)13(18)12(17)10-7-15-11-5-4-8(6-9(10)11)14(19)20-3/h4-7,15H,1-3H3
InChIKeyICSYZDCSQKBSGR-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.23
Rot. Bonds3

About methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate

methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate (PubChem CID 121230644) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
PubChem CID121230644
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C(=O)C(=O)N(C)C)c2c1
InChIInChI=1S/C14H14N2O4/c1-16(2)13(18)12(17)10-7-15-11-5-4-8(6-9(10)11)14(19)20-3/h4-7,15H,1-3H3
InChIKeyICSYZDCSQKBSGR-UHFFFAOYSA-N
XLogP1.23
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
CID 86802777
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
methyl 4-(1H-indole-3-carbonyl)benzoate
CID 139561809
methyl 5-methylsulfanyl-1H-indole-3-carboxylate
CID 89470406
methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376
5-bromo-N,N-dimethyl-1H-indole-3-carboxamide
CID 22934720
methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 157434836
methyl 3-(ethylcarbamoyl)-1H-indole-6-carboxylate
CID 91491470

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate (CID 121230644) is methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C(=O)C(=O)N(C)C)c2c1.
What is the InChIKey of methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate?
The InChIKey is ICSYZDCSQKBSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-16(2)13(18)12(17)10-7-15-11-5-4-8(6-9(10)11)14(19)20-3/h4-7,15H,1-3H3.
What are the key properties of methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate?
methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 121230644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).