3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole

C27H30F2N4O2S — CID 50779315

IUPAC3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)c2ccccc21
InChIInChI=1S/C27H30F2N4O2S/c1-18-8-4-5-9-22(18)17-32-20(3)26(23-10-6-7-11-24(23)32)21-12-14-31(15-13-21)36(34,35)25-16-30-33(19(25)2)27(28)29/h4-11,16,21,27H,12-15,17H2,1-3H3
InChIKeyRFBHPZDNOOBSGC-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.77
Rot. Bonds6

About 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole

3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole (PubChem CID 50779315) has the molecular formula C27H30F2N4O2S and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole.

Molecular Properties

Compound Name3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
PubChem CID50779315
Molecular FormulaC27H30F2N4O2S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole
SMILESCc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)c2ccccc21
InChIInChI=1S/C27H30F2N4O2S/c1-18-8-4-5-9-22(18)17-32-20(3)26(23-10-6-7-11-24(23)32)21-12-14-31(15-13-21)36(34,35)25-16-30-33(19(25)2)27(28)29/h4-11,16,21,27H,12-15,17H2,1-3H3
InChIKeyRFBHPZDNOOBSGC-UHFFFAOYSA-N
XLogP5.77
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
The IUPAC name of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole (CID 50779315) is 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole.
What is the SMILES notation for 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
The canonical SMILES for 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole is Cc1ccccc1Cn1c(C)c(C2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)c2ccccc21.
What is the InChIKey of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
The InChIKey is RFBHPZDNOOBSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2S/c1-18-8-4-5-9-22(18)17-32-20(3)26(23-10-6-7-11-24(23)32)21-12-14-31(15-13-21)36(34,35)25-16-30-33(19(25)2)27(28)29/h4-11,16,21,27H,12-15,17H2,1-3H3.
What are the key properties of 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole?
3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole has a molecular weight of 512.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-4-yl]-2-methyl-1-[(2-methylphenyl)methyl]indole is sourced from PubChem (CID 50779315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).