Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol

C₁₁₂H₁₁₂Cl₂F₅N₁₅O₅ — CID 159601476

About Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol

Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (PubChem CID 159601476) has the molecular formula C₁₁₂H₁₁₂Cl₂F₅N₁₅O₅ and a molecular weight of 1914.12 g/mol. Its IUPAC name is bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
• PubChem CID: 159601476
• Molecular Formula: C₁₁₂H₁₁₂Cl₂F₅N₁₅O₅
• Molecular Weight: 1914.12 g/mol
• Exact Mass: 1911.83
• IUPAC Name: bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
• SMILES: [C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3F)cn(C3CCC(O)CC3)c2cc1C
• InChI: InChI=1S/2C23H23F2N3O.2C22H22ClN3O.C22H22FN3O/c2*1-13-8-21-17(9-20(13)26-3)19(12-28(21)15-4-6-16(29)7-5-15)18-11-27-10-14(2)22(18)23(24)25;3*1-13-8-21-17(9-20(13)24-3)19(18-11-25-10-14(2)22(18)23)12-26(21)15-4-6-16(27)7-5-15/h2*8-12,15-16,23,29H,4-7H2,1-2H3;3*8-12,15-16,27H,4-7H2,1-2H3
• InChIKey: MLNPYMITZCRGDN-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 212.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.12
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?

The IUPAC name of Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol (CID 159601476) is bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol.

What is the SMILES notation for Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?

The canonical SMILES for Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is [C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C(F)F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3F)cn(C3CCC(O)CC3)c2cc1C.

What is the InChIKey of Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?

The InChIKey is MLNPYMITZCRGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23F2N3O.2C22H22ClN3O.C22H22FN3O/c2*1-13-8-21-17(9-20(13)26-3)19(12-28(21)15-4-6-16(29)7-5-15)18-11-27-10-14(2)22(18)23(24)25;3*1-13-8-21-17(9-20(13)24-3)19(18-11-25-10-14(2)22(18)23)12-26(21)15-4-6-16(27)7-5-15/h2*8-12,15-16,23,29H,4-7H2,1-2H3;3*8-12,15-16,27H,4-7H2,1-2H3.

What are the key properties of Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol?

Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol has a molecular weight of 1914.12 g/mol, XLogP of 30.06, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-[4-(difluoromethyl)-5-methyl-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);4-[3-(4-fluoro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 159601476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159601476 — identifiers, structure, computed properties (public domain)

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