PLIDPCWJEZWZQC-UHFFFAOYSA-N

C₄₅H₃₆F₃N₇O₂S — CID 151475358

About PLIDPCWJEZWZQC-UHFFFAOYSA-N

PLIDPCWJEZWZQC-UHFFFAOYSA-N (PubChem CID 151475358) has the molecular formula C₄₅H₃₆F₃N₇O₂S and a molecular weight of 795.89 g/mol. Its IUPAC name is 1-(1H-inden-1-yl)-N-[3-[2-(methylaminomethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-5-yl]-1H-indol-2-yl]imidazole-4-sulfonamide.

Molecular Properties

• Compound Name: PLIDPCWJEZWZQC-UHFFFAOYSA-N
• PubChem CID: 151475358
• Molecular Formula: C₄₅H₃₆F₃N₇O₂S
• Molecular Weight: 795.89 g/mol
• Exact Mass: 795.26
• IUPAC Name: 1-(1H-inden-1-yl)-N-[3-[2-(methylaminomethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-5-yl]-1H-indol-2-yl]imidazole-4-sulfonamide
• SMILES: CNCC1Nc2ccc(-c3c(NS(=O)(=O)c4cn(C5C=Cc6ccccc65)cn4)[nH]c4ccccc34)cc2C1c1[nH]c2ccccc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C45H36F3N7O2S/c1-49-23-37-42(43-40(31-13-4-6-15-34(31)52-43)27-10-8-11-29(21-27)45(46,47)48)33-22-28(17-19-36(33)51-37)41-32-14-5-7-16-35(32)53-44(41)54-58(56,57)39-24-55(25-50-39)38-20-18-26-9-2-3-12-30(26)38/h2-22,24-25,37-38,42,49,51-54H,23H2,1H3
• InChIKey: PLIDPCWJEZWZQC-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 119.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.89
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of PLIDPCWJEZWZQC-UHFFFAOYSA-N?

The IUPAC name of PLIDPCWJEZWZQC-UHFFFAOYSA-N (CID 151475358) is 1-(1H-inden-1-yl)-N-[3-[2-(methylaminomethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl]-2,3-dihydro-1H-indol-5-yl]-1H-indol-2-yl]imidazole-4-sulfonamide.

What is the SMILES notation for PLIDPCWJEZWZQC-UHFFFAOYSA-N?

The canonical SMILES for PLIDPCWJEZWZQC-UHFFFAOYSA-N is CNCC1Nc2ccc(-c3c(NS(=O)(=O)c4cn(C5C=Cc6ccccc65)cn4)[nH]c4ccccc34)cc2C1c1[nH]c2ccccc2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of PLIDPCWJEZWZQC-UHFFFAOYSA-N?

The InChIKey is PLIDPCWJEZWZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36F3N7O2S/c1-49-23-37-42(43-40(31-13-4-6-15-34(31)52-43)27-10-8-11-29(21-27)45(46,47)48)33-22-28(17-19-36(33)51-37)41-32-14-5-7-16-35(32)53-44(41)54-58(56,57)39-24-55(25-50-39)38-20-18-26-9-2-3-12-30(26)38/h2-22,24-25,37-38,42,49,51-54H,23H2,1H3.

What are the key properties of PLIDPCWJEZWZQC-UHFFFAOYSA-N?

PLIDPCWJEZWZQC-UHFFFAOYSA-N has a molecular weight of 795.89 g/mol, XLogP of 9.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for PLIDPCWJEZWZQC-UHFFFAOYSA-N is sourced from PubChem (CID 151475358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151475358 — identifiers, structure, computed properties (public domain)

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