2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate

C17H12ClN2O3- — CID 18542170

IUPAC2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
SMILESCc1cccc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)[O-])n1
InChIInChI=1S/C17H13ClN2O3/c1-9-3-2-4-14(19-9)17(23)16-12(8-15(21)22)11-7-10(18)5-6-13(11)20-16/h2-7,20H,8H2,1H3,(H,21,22)/p-1
InChIKeyQYHVJTBMBTUHLF-UHFFFAOYSA-M
MW327.75 g/mol
LogP2.05
Rot. Bonds4

About 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate

2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate (PubChem CID 18542170) has the molecular formula C17H12ClN2O3- and a molecular weight of 327.75 g/mol. Its IUPAC name is 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
PubChem CID18542170
Molecular FormulaC17H12ClN2O3-
Molecular Weight327.75 g/mol
Exact Mass327.05
IUPAC Name2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
SMILESCc1cccc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)[O-])n1
InChIInChI=1S/C17H13ClN2O3/c1-9-3-2-4-14(19-9)17(23)16-12(8-15(21)22)11-7-10(18)5-6-13(11)20-16/h2-7,20H,8H2,1H3,(H,21,22)/p-1
InChIKeyQYHVJTBMBTUHLF-UHFFFAOYSA-M
XLogP2.05
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate?
The IUPAC name of 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate (CID 18542170) is 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate?
The canonical SMILES for 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate is Cc1cccc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)[O-])n1.
What is the InChIKey of 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate?
The InChIKey is QYHVJTBMBTUHLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O3/c1-9-3-2-4-14(19-9)17(23)16-12(8-15(21)22)11-7-10(18)5-6-13(11)20-16/h2-7,20H,8H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate?
2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate has a molecular weight of 327.75 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate is sourced from PubChem (CID 18542170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).