(5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate

C16H11ClN2O3 — CID 44580736

IUPAC(5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate
SMILESCC(=O)n1ccc2cc(C(=O)Oc3cncc(Cl)c3)ccc21
InChIInChI=1S/C16H11ClN2O3/c1-10(20)19-5-4-11-6-12(2-3-15(11)19)16(21)22-14-7-13(17)8-18-9-14/h2-9H,1H3
InChIKeyOCDAGQUKTMTFLK-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.57
Rot. Bonds2

About (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate

(5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate (PubChem CID 44580736) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate
PubChem CID44580736
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name(5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate
SMILESCC(=O)n1ccc2cc(C(=O)Oc3cncc(Cl)c3)ccc21
InChIInChI=1S/C16H11ClN2O3/c1-10(20)19-5-4-11-6-12(2-3-15(11)19)16(21)22-14-7-13(17)8-18-9-14/h2-9H,1H3
InChIKeyOCDAGQUKTMTFLK-UHFFFAOYSA-N
XLogP3.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate?
The IUPAC name of (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate (CID 44580736) is (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate?
The canonical SMILES for (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate is CC(=O)n1ccc2cc(C(=O)Oc3cncc(Cl)c3)ccc21.
What is the InChIKey of (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate?
The InChIKey is OCDAGQUKTMTFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-10(20)19-5-4-11-6-12(2-3-15(11)19)16(21)22-14-7-13(17)8-18-9-14/h2-9H,1H3.
What are the key properties of (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate?
(5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate has a molecular weight of 314.73 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 1-acetylindole-5-carboxylate is sourced from PubChem (CID 44580736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).