3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol

C68H72N8O3 — CID 159354085

About 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol

3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol (PubChem CID 159354085) has the molecular formula C68H72N8O3 and a molecular weight of 1049.38 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
• PubChem CID: 159354085
• Molecular Formula: C68H72N8O3
• Molecular Weight: 1049.38 g/mol
• Exact Mass: 1048.57
• IUPAC Name: 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
• SMILES: [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CCC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CCC(O)CC3)c2cc1C
• InChI: InChI=1S/C23H25N3O.C23H24N2O.C22H23N3O/c1-14-9-23-19(10-22(14)24-4)21(20-12-25-11-15(2)16(20)3)13-26(23)17-5-7-18(27)8-6-17;1-14-6-5-7-19(16(14)3)21-13-25(17-8-9-18(26)11-17)23-10-15(2)22(24-4)12-20(21)23;1-13-7-22-18(9-21(13)23-4)20(19-11-24-10-14(2)15(19)3)12-25(22)16-5-6-17(26)8-16/h9-13,17-18,27H,5-8H2,1-3H3;5-7,10,12-13,17-18,26H,8-9,11H2,1-3H3;7,9-12,16-17,26H,5-6,8H2,1-3H3
• InChIKey: LHRVOURCXIITLI-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 114.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.38
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?

The IUPAC name of 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol (CID 159354085) is 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol.

What is the SMILES notation for 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?

The canonical SMILES for 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol is [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CCC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CCC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CCC(O)CC3)c2cc1C.

What is the InChIKey of 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?

The InChIKey is LHRVOURCXIITLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.C23H24N2O.C22H23N3O/c1-14-9-23-19(10-22(14)24-4)21(20-12-25-11-15(2)16(20)3)13-26(23)17-5-7-18(27)8-6-17;1-14-6-5-7-19(16(14)3)21-13-25(17-8-9-18(26)11-17)23-10-15(2)22(24-4)12-20(21)23;1-13-7-22-18(9-21(13)23-4)20(19-11-24-10-14(2)15(19)3)12-25(22)16-5-6-17(26)8-16/h9-13,17-18,27H,5-8H2,1-3H3;5-7,10,12-13,17-18,26H,8-9,11H2,1-3H3;7,9-12,16-17,26H,5-6,8H2,1-3H3.

What are the key properties of 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol?

3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol has a molecular weight of 1049.38 g/mol, XLogP of 16.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;4-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 159354085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).