2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate

C17H12ClN2O4- — CID 18542242

IUPAC2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
SMILESO=C([O-])Cc1c(C(=O)c2cc(CO)ccn2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H13ClN2O4/c18-10-1-2-11-12(7-15(22)23)16(20-13(11)6-10)17(24)14-5-9(8-21)3-4-19-14/h1-6,20-21H,7-8H2,(H,22,23)/p-1
InChIKeyAEAWHRHHBOTLKY-UHFFFAOYSA-M
MW343.75 g/mol
LogP1.23
Rot. Bonds5

About 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate

2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate (PubChem CID 18542242) has the molecular formula C17H12ClN2O4- and a molecular weight of 343.75 g/mol. Its IUPAC name is 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Name2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
PubChem CID18542242
Molecular FormulaC17H12ClN2O4-
Molecular Weight343.75 g/mol
Exact Mass343.05
IUPAC Name2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
SMILESO=C([O-])Cc1c(C(=O)c2cc(CO)ccn2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C17H13ClN2O4/c18-10-1-2-11-12(7-15(22)23)16(20-13(11)6-10)17(24)14-5-9(8-21)3-4-19-14/h1-6,20-21H,7-8H2,(H,22,23)/p-1
InChIKeyAEAWHRHHBOTLKY-UHFFFAOYSA-M
XLogP1.23
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The IUPAC name of 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate (CID 18542242) is 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate.
What is the SMILES notation for 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The canonical SMILES for 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate is O=C([O-])Cc1c(C(=O)c2cc(CO)ccn2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
The InChIKey is AEAWHRHHBOTLKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13ClN2O4/c18-10-1-2-11-12(7-15(22)23)16(20-13(11)6-10)17(24)14-5-9(8-21)3-4-19-14/h1-6,20-21H,7-8H2,(H,22,23)/p-1.
What are the key properties of 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate?
2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate has a molecular weight of 343.75 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 18542242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).