3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole

C22H15Cl2N3S — CID 137178267

IUPAC3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole
SMILESCc1ccc2[nH]c(-c3ccccc3)c(-c3cc(-c4cc(Cl)sc4Cl)n[nH]3)c2c1
InChIInChI=1S/C22H15Cl2N3S/c1-12-7-8-16-14(9-12)20(21(25-16)13-5-3-2-4-6-13)18-11-17(26-27-18)15-10-19(23)28-22(15)24/h2-11,25H,1H3,(H,26,27)
InChIKeyKHCWRWAEGPWKLF-UHFFFAOYSA-N
MW424.36 g/mol
LogP7.57
Rot. Bonds3

About 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole

3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole (PubChem CID 137178267) has the molecular formula C22H15Cl2N3S and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole.

Molecular Properties

Compound Name3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole
PubChem CID137178267
Molecular FormulaC22H15Cl2N3S
Molecular Weight424.36 g/mol
Exact Mass423.04
IUPAC Name3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole
SMILESCc1ccc2[nH]c(-c3ccccc3)c(-c3cc(-c4cc(Cl)sc4Cl)n[nH]3)c2c1
InChIInChI=1S/C22H15Cl2N3S/c1-12-7-8-16-14(9-12)20(21(25-16)13-5-3-2-4-6-13)18-11-17(26-27-18)15-10-19(23)28-22(15)24/h2-11,25H,1H3,(H,26,27)
InChIKeyKHCWRWAEGPWKLF-UHFFFAOYSA-N
XLogP7.57
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole?
The IUPAC name of 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole (CID 137178267) is 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole.
What is the SMILES notation for 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole?
The canonical SMILES for 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole is Cc1ccc2[nH]c(-c3ccccc3)c(-c3cc(-c4cc(Cl)sc4Cl)n[nH]3)c2c1.
What is the InChIKey of 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole?
The InChIKey is KHCWRWAEGPWKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3S/c1-12-7-8-16-14(9-12)20(21(25-16)13-5-3-2-4-6-13)18-11-17(26-27-18)15-10-19(23)28-22(15)24/h2-11,25H,1H3,(H,26,27).
What are the key properties of 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole?
3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole has a molecular weight of 424.36 g/mol, XLogP of 7.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dichlorothiophen-3-yl)-1H-pyrazol-5-yl]-5-methyl-2-phenyl-1H-indole is sourced from PubChem (CID 137178267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).