3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate

C87H84Cl2FN11O7S — CID 160733254

About 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate

3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate (PubChem CID 160733254) has the molecular formula C87H84Cl2FN11O7S and a molecular weight of 1517.67 g/mol. Its IUPAC name is 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 160733254
• Molecular Formula: C87H84Cl2FN11O7S
• Molecular Weight: 1517.67 g/mol
• Exact Mass: 1515.56
• IUPAC Name: 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate
• SMILES: Cc1cc2c(cc1C#N)c(-c1cccc(C)c1C#N)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(C)c1F)cn2CCCOCCCO.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(C(=O)OC)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CS(=O)(=O)C3)c2cc1C
• InChI: InChI=1S/C24H24ClN3O2.C23H25FN2O2.C21H19N3O.C19H16ClN3O2S/c1-14-9-22-18(10-21(14)26-3)20(19-12-27-11-15(2)23(19)25)13-28(22)17-7-5-16(6-8-17)24(29)30-4;1-16-6-3-7-19(23(16)24)21-15-26(8-4-10-28-11-5-9-27)22-12-17(2)18(14-25)13-20(21)22;1-14-5-3-6-17(19(14)12-23)20-13-24(7-4-8-25)21-9-15(2)16(11-22)10-18(20)21;1-11-4-18-14(5-17(11)21-3)16(15-7-22-6-12(2)19(15)20)8-23(18)13-9-26(24,25)10-13/h9-13,16-17H,5-8H2,1-2,4H3;3,6-7,12-13,15,27H,4-5,8-11H2,1-2H3;3,5-6,9-10,13,25H,4,7-8H2,1-2H3;4-8,13H,9-10H2,1-2H3
• InChIKey: RUPSKPIKJHTQAG-UHFFFAOYSA-N
• XLogP: 19.70
• TPSA: 235.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.67
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate (CID 160733254) is 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate is Cc1cc2c(cc1C#N)c(-c1cccc(C)c1C#N)cn2CCCO.Cc1cc2c(cc1C#N)c(-c1cccc(C)c1F)cn2CCCOCCCO.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CCC(C(=O)OC)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3Cl)cn(C3CS(=O)(=O)C3)c2cc1C.

What is the InChIKey of 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?

The InChIKey is RUPSKPIKJHTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2.C23H25FN2O2.C21H19N3O.C19H16ClN3O2S/c1-14-9-22-18(10-21(14)26-3)20(19-12-27-11-15(2)23(19)25)13-28(22)17-7-5-16(6-8-17)24(29)30-4;1-16-6-3-7-19(23(16)24)21-15-26(8-4-10-28-11-5-9-27)22-12-17(2)18(14-25)13-20(21)22;1-14-5-3-6-17(19(14)12-23)20-13-24(7-4-8-25)21-9-15(2)16(11-22)10-18(20)21;1-11-4-18-14(5-17(11)21-3)16(15-7-22-6-12(2)19(15)20)8-23(18)13-9-26(24,25)10-13/h9-13,16-17H,5-8H2,1-2,4H3;3,6-7,12-13,15,27H,4-5,8-11H2,1-2H3;3,5-6,9-10,13,25H,4,7-8H2,1-2H3;4-8,13H,9-10H2,1-2H3.

What are the key properties of 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate?

3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 1517.67 g/mol, XLogP of 19.70, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]thietane 1,1-dioxide;3-(2-cyano-3-methylphenyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;3-(2-fluoro-3-methylphenyl)-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile;methyl 4-[3-(4-chloro-5-methyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 160733254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).