4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)

C117H116ClF7N10O5 — CID 158858241

About 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)

4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol) (PubChem CID 158858241) has the molecular formula C117H116ClF7N10O5 and a molecular weight of 1910.72 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol).

Molecular Properties

• Compound Name: 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)
• PubChem CID: 158858241
• Molecular Formula: C117H116ClF7N10O5
• Molecular Weight: 1910.72 g/mol
• Exact Mass: 1908.87
• IUPAC Name: 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)
• SMILES: [C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3ccc(F)c(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C
• InChI: InChI=1S/2C24H25FN2O.C23H22ClFN2O.2C23H22F2N2O/c2*1-14-5-10-21(25)24(16(14)3)20-13-27(17-6-8-18(28)9-7-17)23-11-15(2)22(26-4)12-19(20)23;1-13-10-22-18(11-21(13)26-3)19(17-8-9-20(25)14(2)23(17)24)12-27(22)15-4-6-16(28)7-5-15;2*1-13-4-9-19(24)22(23(13)25)18-12-27(15-5-7-16(28)8-6-15)21-10-14(2)20(26-3)11-17(18)21/h2*5,10-13,17-18,28H,6-9H2,1-3H3;8-12,15-16,28H,4-7H2,1-2H3;2*4,9-12,15-16,28H,5-8H2,1-2H3
• InChIKey: JAIGIDSIIUFKGB-UHFFFAOYSA-N
• XLogP: 32.00
• TPSA: 147.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1910.72
LogP ≤ 5	32.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)?

The IUPAC name of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol) (CID 158858241) is 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol).

What is the SMILES notation for 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)?

The canonical SMILES for 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol) is [C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(C)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3ccc(F)c(C)c3Cl)cn(C3CCC(O)CC3)c2cc1C.

What is the InChIKey of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)?

The InChIKey is JAIGIDSIIUFKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25FN2O.C23H22ClFN2O.2C23H22F2N2O/c2*1-14-5-10-21(25)24(16(14)3)20-13-27(17-6-8-18(28)9-7-17)23-11-15(2)22(26-4)12-19(20)23;1-13-10-22-18(11-21(13)26-3)19(17-8-9-20(25)14(2)23(17)24)12-27(22)15-4-6-16(28)7-5-15;2*1-13-4-9-19(24)22(23(13)25)18-12-27(15-5-7-16(28)8-6-15)21-10-14(2)20(26-3)11-17(18)21/h2*5,10-13,17-18,28H,6-9H2,1-3H3;8-12,15-16,28H,4-7H2,1-2H3;2*4,9-12,15-16,28H,5-8H2,1-2H3.

What are the key properties of 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol)?

4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol) has a molecular weight of 1910.72 g/mol, XLogP of 32.00, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-chloro-4-fluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;bis(4-[3-(2,6-difluoro-3-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);bis(4-[3-(6-fluoro-2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol) is sourced from PubChem (CID 158858241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).