6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid

C20H16ClN3O3 — CID 71765797

IUPAC6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCn4cccn4)cc3)cc12
InChIInChI=1S/C20H16ClN3O3/c21-18-11-19-16(17(12-22-19)20(25)26)10-15(18)13-2-4-14(5-3-13)27-9-8-24-7-1-6-23-24/h1-7,10-12,22H,8-9H2,(H,25,26)
InChIKeyLHXQQARKHXKMEH-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.46
Rot. Bonds6

About 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid

6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71765797) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71765797
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCn4cccn4)cc3)cc12
InChIInChI=1S/C20H16ClN3O3/c21-18-11-19-16(17(12-22-19)20(25)26)10-15(18)13-2-4-14(5-3-13)27-9-8-24-7-1-6-23-24/h1-7,10-12,22H,8-9H2,(H,25,26)
InChIKeyLHXQQARKHXKMEH-UHFFFAOYSA-N
XLogP4.46
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid (CID 71765797) is 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCn4cccn4)cc3)cc12.
What is the InChIKey of 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is LHXQQARKHXKMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-18-11-19-16(17(12-22-19)20(25)26)10-15(18)13-2-4-14(5-3-13)27-9-8-24-7-1-6-23-24/h1-7,10-12,22H,8-9H2,(H,25,26).
What are the key properties of 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 381.82 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-(2-pyrazol-1-ylethoxy)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71765797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).