3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid

C14H11Cl2N3O2 — CID 170427284

IUPAC3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C14H11Cl2N3O2/c15-11-2-1-9-10(8-5-17-18-6-8)7-19(4-3-12(20)21)14(9)13(11)16/h1-2,5-7H,3-4H2,(H,17,18)(H,20,21)
InChIKeyXSWNDQRWMLEORE-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.81
Rot. Bonds4

About 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid

3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid (PubChem CID 170427284) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid
PubChem CID170427284
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c21
InChIInChI=1S/C14H11Cl2N3O2/c15-11-2-1-9-10(8-5-17-18-6-8)7-19(4-3-12(20)21)14(9)13(11)16/h1-2,5-7H,3-4H2,(H,17,18)(H,20,21)
InChIKeyXSWNDQRWMLEORE-UHFFFAOYSA-N
XLogP3.81
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US20230391786, Example 170
CID 170426687
US20230391786, Example 186
CID 170427139
US20230391786, Example 171
CID 170427560
US20230391786, Example 187
CID 170427620
US20230391786, Example 169
CID 170427659
US20230391786, Example 20
CID 170426488
US20230391786, Example 205
CID 170426614
US20230391786, Example 18
CID 170426673
US20230391786, Example 121
CID 170426705
US20230391786, Example 297
CID 170426718
US20230391786, Example 5
CID 170426740
US20230391786, Example 68
CID 170426750

Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid (CID 170427284) is 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid is O=C(O)CCn1cc(-c2cn[nH]c2)c2ccc(Cl)c(Cl)c21.
What is the InChIKey of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid?
The InChIKey is XSWNDQRWMLEORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2/c15-11-2-1-9-10(8-5-17-18-6-8)7-19(4-3-12(20)21)14(9)13(11)16/h1-2,5-7H,3-4H2,(H,17,18)(H,20,21).
What are the key properties of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid?
3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid has a molecular weight of 324.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)indol-1-yl]propanoic acid is sourced from PubChem (CID 170427284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).