1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid

C24H21ClN2O4 — CID 71212558

IUPAC1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN2O4/c1-2-30-19-5-3-4-16(14-19)23-20-15-22(24(28)29)27(21(20)10-11-26-23)12-13-31-18-8-6-17(25)7-9-18/h3-11,14-15H,2,12-13H2,1H3,(H,28,29)
InChIKeyQBTLZXDENPTYFB-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.53
Rot. Bonds8

About 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid

1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 71212558) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID71212558
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN2O4/c1-2-30-19-5-3-4-16(14-19)23-20-15-22(24(28)29)27(21(20)10-11-26-23)12-13-31-18-8-6-17(25)7-9-18/h3-11,14-15H,2,12-13H2,1H3,(H,28,29)
InChIKeyQBTLZXDENPTYFB-UHFFFAOYSA-N
XLogP5.53
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 71212558) is 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is QBTLZXDENPTYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-2-30-19-5-3-4-16(14-19)23-20-15-22(24(28)29)27(21(20)10-11-26-23)12-13-31-18-8-6-17(25)7-9-18/h3-11,14-15H,2,12-13H2,1H3,(H,28,29).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid?
1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 436.90 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-4-(3-ethoxyphenyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 71212558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).