1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid

C19H19ClN2O3 — CID 175655947

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C(=O)O)cc3ncccc32)cc(C)c1Cl
InChIInChI=1S/C19H19ClN2O3/c1-12-9-14(10-13(2)18(12)20)25-8-4-7-22-16-5-3-6-21-15(16)11-17(22)19(23)24/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,23,24)
InChIKeyFGDJMFUWBLCGEM-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.47
Rot. Bonds6

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 175655947) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID175655947
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1cc(OCCCn2c(C(=O)O)cc3ncccc32)cc(C)c1Cl
InChIInChI=1S/C19H19ClN2O3/c1-12-9-14(10-13(2)18(12)20)25-8-4-7-22-16-5-3-6-21-15(16)11-17(22)19(23)24/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,23,24)
InChIKeyFGDJMFUWBLCGEM-UHFFFAOYSA-N
XLogP4.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972593
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000870
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-methylbenzimidazole
CID 16995223
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978995
N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
CID 175655652
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
CID 16968785
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16974621
2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976118
N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
CID 16986950
(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978402
N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
CID 16988779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 175655947) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is Cc1cc(OCCCn2c(C(=O)O)cc3ncccc32)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is FGDJMFUWBLCGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-12-9-14(10-13(2)18(12)20)25-8-4-7-22-16-5-3-6-21-15(16)11-17(22)19(23)24/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 358.83 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 175655947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).