2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

C21H22N2O3 — CID 18542265

IUPAC2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)c1
InChIInChI=1S/C21H22N2O3/c1-12-7-8-22-17(9-12)20(26)19-15(11-18(24)25)14-10-13(21(2,3)4)5-6-16(14)23-19/h5-10,23H,11H2,1-4H3,(H,24,25)
InChIKeyPWSNKQDYXDTFKA-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.03
Rot. Bonds4

About 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid

2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (PubChem CID 18542265) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
PubChem CID18542265
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)c1
InChIInChI=1S/C21H22N2O3/c1-12-7-8-22-17(9-12)20(26)19-15(11-18(24)25)14-10-13(21(2,3)4)5-6-16(14)23-19/h5-10,23H,11H2,1-4H3,(H,24,25)
InChIKeyPWSNKQDYXDTFKA-UHFFFAOYSA-N
XLogP4.03
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.03
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

Carmoxirole
CID 57364
Aleplasinin
CID 10224267
2-(1H-Indol-3-yl)-4-oxo-4-phenylbutanoic acid
CID 235453
Indole-3-glyoxylic acid
CID 73863
5-Carboxytryptamine
CID 19605739
ethyl 1-[2-(5-methyl-1H-indol-3-yl)-2-oxoethyl]piperidine-3-carboxylate
CID 3506422
[6-chloro-2-[(5,6,7,8-tetrahydroisoquinolin-3-yl)carbonyl]-1H-indol-3-yl]acetic acid
CID 9864100
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
2-[5-ethyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542229
2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542237
2-[5-methoxy-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542341

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid (CID 18542265) is 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is Cc1ccnc(C(=O)c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
The InChIKey is PWSNKQDYXDTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12-7-8-22-17(9-12)20(26)19-15(11-18(24)25)14-10-13(21(2,3)4)5-6-16(14)23-19/h5-10,23H,11H2,1-4H3,(H,24,25).
What are the key properties of 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid?
2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 18542265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).