1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid

C19H19ClN2O2 — CID 127049978

IUPAC1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)nc32)cc1
InChIInChI=1S/C19H19ClN2O2/c1-19(2,3)14-7-4-12(5-8-14)11-22-15(18(23)24)10-13-6-9-16(20)21-17(13)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyLRXURLYXPZEIFO-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.73
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid

1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 127049978) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID127049978
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)nc32)cc1
InChIInChI=1S/C19H19ClN2O2/c1-19(2,3)14-7-4-12(5-8-14)11-22-15(18(23)24)10-13-6-9-16(20)21-17(13)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyLRXURLYXPZEIFO-UHFFFAOYSA-N
XLogP4.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 127049978) is 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid is CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)nc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is LRXURLYXPZEIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-19(2,3)14-7-4-12(5-8-14)11-22-15(18(23)24)10-13-6-9-16(20)21-17(13)22/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 342.83 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-6-chloropyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 127049978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).