2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

C18H14Cl2N2O3 — CID 57401647

IUPAC2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCCc1cc(C(=O)c2[nH]c3cc(Cl)ccc3c2CC(=O)O)ncc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-2-9-5-15(21-8-13(9)20)18(25)17-12(7-16(23)24)11-4-3-10(19)6-14(11)22-17/h3-6,8,22H,2,7H2,1H3,(H,23,24)
InChIKeyGRTNJTOOCDMMEK-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.29
Rot. Bonds5

About 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (PubChem CID 57401647) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
PubChem CID57401647
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCCc1cc(C(=O)c2[nH]c3cc(Cl)ccc3c2CC(=O)O)ncc1Cl
InChIInChI=1S/C18H14Cl2N2O3/c1-2-9-5-15(21-8-13(9)20)18(25)17-12(7-16(23)24)11-4-3-10(19)6-14(11)22-17/h3-6,8,22H,2,7H2,1H3,(H,23,24)
InChIKeyGRTNJTOOCDMMEK-UHFFFAOYSA-N
XLogP4.29
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (CID 57401647) is 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is CCc1cc(C(=O)c2[nH]c3cc(Cl)ccc3c2CC(=O)O)ncc1Cl.
What is the InChIKey of 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The InChIKey is GRTNJTOOCDMMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-2-9-5-15(21-8-13(9)20)18(25)17-12(7-16(23)24)11-4-3-10(19)6-14(11)22-17/h3-6,8,22H,2,7H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid has a molecular weight of 377.23 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(5-chloro-4-ethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 57401647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).