2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate

C17H12ClN2O6- — CID 18542199

IUPAC2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate
SMILESCCOC(=O)c1cc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)[O-])on1
InChIInChI=1S/C17H13ClN2O6/c1-2-25-17(24)12-7-13(26-20-12)16(23)15-10(6-14(21)22)9-5-8(18)3-4-11(9)19-15/h3-5,7,19H,2,6H2,1H3,(H,21,22)/p-1
InChIKeyPMPUQEAJZNFAHQ-UHFFFAOYSA-M
MW375.74 g/mol
LogP1.51
Rot. Bonds6

About 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate

2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate (PubChem CID 18542199) has the molecular formula C17H12ClN2O6- and a molecular weight of 375.74 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate
PubChem CID18542199
Molecular FormulaC17H12ClN2O6-
Molecular Weight375.74 g/mol
Exact Mass375.04
IUPAC Name2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate
SMILESCCOC(=O)c1cc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)[O-])on1
InChIInChI=1S/C17H13ClN2O6/c1-2-25-17(24)12-7-13(26-20-12)16(23)15-10(6-14(21)22)9-5-8(18)3-4-11(9)19-15/h3-5,7,19H,2,6H2,1H3,(H,21,22)/p-1
InChIKeyPMPUQEAJZNFAHQ-UHFFFAOYSA-M
XLogP1.51
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 18542170
2-[6-chloro-2-(4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 18542262
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542362
methyl 2-[5-chloro-2-(4-propylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 23003395
methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
CID 23003296
2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
CID 18542242
2-[5-chloro-2-(3,4-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542235
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetate
CID 18542197
2-[2-(4-methylpyridine-2-carbonyl)-5-propan-2-yl-1H-indol-3-yl]acetate
CID 18542188
ethyl 6-chloro-3-[2-(4-chlorophenyl)acetyl]-1H-indole-2-carboxylate
CID 122192016

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate?
The IUPAC name of 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate (CID 18542199) is 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate?
The canonical SMILES for 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate is CCOC(=O)c1cc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)[O-])on1.
What is the InChIKey of 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate?
The InChIKey is PMPUQEAJZNFAHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O6/c1-2-25-17(24)12-7-13(26-20-12)16(23)15-10(6-14(21)22)9-5-8(18)3-4-11(9)19-15/h3-5,7,19H,2,6H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate?
2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate has a molecular weight of 375.74 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 18542199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).