1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid

C19H19ClN2O2 — CID 127053022

IUPAC1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cc(Cl)ncc32)cc1
InChIInChI=1S/C19H19ClN2O2/c1-19(2,3)14-6-4-12(5-7-14)11-22-15(18(23)24)8-13-9-17(20)21-10-16(13)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyARCHGMQDESJEIQ-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.73
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid

1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid (PubChem CID 127053022) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid
PubChem CID127053022
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cc(Cl)ncc32)cc1
InChIInChI=1S/C19H19ClN2O2/c1-19(2,3)14-6-4-12(5-7-14)11-22-15(18(23)24)8-13-9-17(20)21-10-16(13)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyARCHGMQDESJEIQ-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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Related Compounds

9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-(3-chloro-2-fluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892200
5-Chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridyl)indole-2-carboxylic acid
CID 56678985
5-Chloro-1-(3,4-dimethyl-benzyl)-1H-indole-2-carboxylic acid
CID 44353396
1-[(6-Tert-butyl-3-pyridinyl)methyl]-6-chloroindole-2-carboxylic acid
CID 127049672
1-[(6-Tert-butyl-3-pyridinyl)methyl]-6-cyanoindole-2-carboxylic acid
CID 127049673
1-[(6-Tert-butyl-3-pyridinyl)methyl]-7-chloroindole-2-carboxylic acid
CID 127049674
1-[(4-Tert-butylphenyl)methyl]-6-chloropyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 127049675
1-[(4-Tert-butylphenyl)methyl]-6-chloropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 127049676
1-[(4-Tert-butylphenyl)methyl]-6-chloroindole-2-carboxylic acid
CID 127050864
6-Chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid
CID 127053023

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid (CID 127053022) is 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid is CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cc(Cl)ncc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is ARCHGMQDESJEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-19(2,3)14-6-4-12(5-7-14)11-22-15(18(23)24)8-13-9-17(20)21-10-16(13)22/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid?
1-[(4-tert-butylphenyl)methyl]-5-chloropyrrolo[2,3-c]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]-5-chloropyrrolo[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 127053022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).