2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

C19H18N2O3 — CID 18542351

IUPAC2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCCc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIInChI=1S/C19H18N2O3/c1-3-12-4-5-13-14(10-17(22)23)18(21-15(13)9-12)19(24)16-8-11(2)6-7-20-16/h4-9,21H,3,10H2,1-2H3,(H,22,23)
InChIKeyPUNPGZCYHPEVOI-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.29
Rot. Bonds5

About 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (PubChem CID 18542351) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
PubChem CID18542351
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCCc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIInChI=1S/C19H18N2O3/c1-3-12-4-5-13-14(10-17(22)23)18(21-15(13)9-12)19(24)16-8-11(2)6-7-20-16/h4-9,21H,3,10H2,1-2H3,(H,22,23)
InChIKeyPUNPGZCYHPEVOI-UHFFFAOYSA-N
XLogP3.29
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.29
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-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (CID 18542351) is 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is CCc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1.
What is the InChIKey of 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The InChIKey is PUNPGZCYHPEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-3-12-4-5-13-14(10-17(22)23)18(21-15(13)9-12)19(24)16-8-11(2)6-7-20-16/h4-9,21H,3,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid has a molecular weight of 322.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 18542351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).