3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid

C14H11Cl2N3O2 — CID 170427423

IUPAC3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C14H11Cl2N3O2/c15-9-2-1-8-12(7-5-17-18-6-7)10(3-4-11(20)21)19-14(8)13(9)16/h1-2,5-6,19H,3-4H2,(H,17,18)(H,20,21)
InChIKeyUCCOZAKISSZANI-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.88
Rot. Bonds4

About 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid

3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid (PubChem CID 170427423) 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)-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid
PubChem CID170427423
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1
InChIInChI=1S/C14H11Cl2N3O2/c15-9-2-1-8-12(7-5-17-18-6-7)10(3-4-11(20)21)19-14(8)13(9)16/h1-2,5-6,19H,3-4H2,(H,17,18)(H,20,21)
InChIKeyUCCOZAKISSZANI-UHFFFAOYSA-N
XLogP3.88
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid (CID 170427423) is 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid is O=C(O)CCc1[nH]c2c(Cl)c(Cl)ccc2c1-c1cn[nH]c1.
What is the InChIKey of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid?
The InChIKey is UCCOZAKISSZANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2/c15-9-2-1-8-12(7-5-17-18-6-7)10(3-4-11(20)21)19-14(8)13(9)16/h1-2,5-6,19H,3-4H2,(H,17,18)(H,20,21).
What are the key properties of 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid?
3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid has a molecular weight of 324.17 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 170427423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).