ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate

C13H13ClN2O3 — CID 69007483

IUPACethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
SMILESCCOC(=O)c1c(N)c2ccc(Cl)cc2n1C(C)=O
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(18)12-11(15)9-5-4-8(14)6-10(9)16(12)7(2)17/h4-6H,3,15H2,1-2H3
InChIKeyWZEMWHSIOAFIRX-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.71
Rot. Bonds2

About ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate

ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate (PubChem CID 69007483) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
PubChem CID69007483
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Nameethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate
SMILESCCOC(=O)c1c(N)c2ccc(Cl)cc2n1C(C)=O
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(18)12-11(15)9-5-4-8(14)6-10(9)16(12)7(2)17/h4-6H,3,15H2,1-2H3
InChIKeyWZEMWHSIOAFIRX-UHFFFAOYSA-N
XLogP2.71
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-6-chloro-2-[4-(trifluoromethoxy)benzoyl]indole-1-carboxylate
CID 18368133
ethyl 3-amino-6-chloro-2-(pyridine-3-carbonyl)indole-1-carboxylate
CID 18367787
ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate
CID 18367747
ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 54725308
ethyl 3-acetamido-6-chloro-2-(3-methylbenzoyl)indole-1-carboxylate
CID 18367755
ethyl 4-amino-7-chloroquinoline-3-carboxylate
CID 609428
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
4-[6-chloro-3-(3,7-dimethyloctanoyl)-2-ethoxycarbonylindol-1-yl]-4-oxobutanoic acid
CID 155782142
ethyl 3-amino-6-methyl-2-(3,4,5-trimethoxybenzoyl)indole-1-carboxylate
CID 24808168
ethyl 2-(6-chloro-1-methylindol-3-yl)-2-hydroxyacetate
CID 11708776

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate (CID 69007483) is ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate is CCOC(=O)c1c(N)c2ccc(Cl)cc2n1C(C)=O.
What is the InChIKey of ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate?
The InChIKey is WZEMWHSIOAFIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-19-13(18)12-11(15)9-5-4-8(14)6-10(9)16(12)7(2)17/h4-6H,3,15H2,1-2H3.
What are the key properties of ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate?
ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-amino-6-chloroindole-2-carboxylate is sourced from PubChem (CID 69007483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).