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

C18H15ClN2O3 — CID 18542362

IUPAC2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCc1cc(C)nc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H15ClN2O3/c1-9-5-10(2)20-15(6-9)18(24)17-13(8-16(22)23)12-7-11(19)3-4-14(12)21-17/h3-7,21H,8H2,1-2H3,(H,22,23)
InChIKeyICZQBYYTECBHFE-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.69
Rot. Bonds4

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

2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (PubChem CID 18542362) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
PubChem CID18542362
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCc1cc(C)nc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H15ClN2O3/c1-9-5-10(2)20-15(6-9)18(24)17-13(8-16(22)23)12-7-11(19)3-4-14(12)21-17/h3-7,21H,8H2,1-2H3,(H,22,23)
InChIKeyICZQBYYTECBHFE-UHFFFAOYSA-N
XLogP3.69
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.69
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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Related Compounds

2-[5-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 18542170
2-[5-chloro-2-(3,4-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542235
2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 18542320
2-[6-chloro-2-(4-methoxypyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542250
methyl 2-[5-chloro-2-[4-(hydroxymethyl)pyridine-2-carbonyl]-1H-indol-3-yl]acetate
CID 23003296
2-[5-chloro-2-(3-ethoxycarbonyl-1,2-oxazole-5-carbonyl)-1H-indol-3-yl]acetate
CID 18542199
methyl 2-[5-chloro-2-(4-propylpyridine-2-carbonyl)-1H-indol-3-yl]acetate
CID 23003395
2-[6-chloro-2-(4-chlorobenzoyl)-5-fluoro-1H-indol-3-yl]acetic acid
CID 18542206
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
5-chloro-3-[2-(5-chloro-N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22431028
5-chloro-3-[2-(N-ethyl-3,4-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 6621510
5-chloro-3-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 166164206

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (CID 18542362) is 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is Cc1cc(C)nc(C(=O)c2[nH]c3ccc(Cl)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The InChIKey is ICZQBYYTECBHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-9-5-10(2)20-15(6-9)18(24)17-13(8-16(22)23)12-7-11(19)3-4-14(12)21-17/h3-7,21H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid has a molecular weight of 342.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4,6-dimethylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 18542362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).