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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Related Compounds

6-Chloro-5-[4-(2-methoxyethoxy)phenyl]-1h-indole-3-carboxylic acid
CID 71765798
6-Chloro-5-(4-methoxy-phenyl)-1H-indole-3-carboxylic acid
CID 71765801
6-chloro-5-{4-[3-(morpholin-4-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765951
6-chloro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71766100
5-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 118394771
6-chloro-5-(2,6-dimethoxy-3-pyridinyl)-1H-indole-3-carboxylic acid
CID 137651306
6-chloro-5-[4-(oxetan-2-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765799
6-chloro-5-[4-(3-hydroxypropoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765802
6-chloro-5-{4-[3-(piperazin-1-yl)propoxy]phenyl}-1H-indole-3-carboxylic acid
CID 71765954
6-chloro-5-[4-(oxetan-3-ylmethoxy)phenyl]-1H-indole-3-carboxylic acid
CID 71765957
5-{4-[(1-acetylazetidin-3-yl)methoxy]phenyl}-6-chloro-1H-indole-3-carboxylic acid
CID 86698588
5-{4-[2-(acetylamino)ethoxy]phenyl}-6-chloro-1H-indole-3-carboxylic acid
CID 86698591

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).