3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline

C67H71N9O2 — CID 158867270

About 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline

3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline (PubChem CID 158867270) has the molecular formula C67H71N9O2 and a molecular weight of 1034.37 g/mol. Its IUPAC name is 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline.

Molecular Properties

• Compound Name: 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline
• PubChem CID: 158867270
• Molecular Formula: C67H71N9O2
• Molecular Weight: 1034.37 g/mol
• Exact Mass: 1033.57
• IUPAC Name: 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline
• SMILES: [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(NC)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C
• InChI: InChI=1S/C24H28N4.C22H22N2O.C21H21N3O/c1-15-12-24-20(13-23(15)27-4)21(19-6-5-7-22(25)16(19)2)14-28(24)18-10-8-17(26-3)9-11-18;1-13-6-5-7-18(15(13)3)20-12-24(16-9-17(25)10-16)22-8-14(2)21(23-4)11-19(20)22;1-12-5-21-17(8-20(12)22-4)19(11-24(21)15-6-16(25)7-15)18-10-23-9-13(2)14(18)3/h5-7,12-14,17-18,26H,8-11,25H2,1-3H3;5-8,11-12,16-17,25H,9-10H2,1-3H3;5,8-11,15-16,25H,6-7H2,1-3H3
• InChIKey: JBJWMNIUUCVDGP-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 119.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.37
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline?

The IUPAC name of 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline (CID 158867270) is 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline.

What is the SMILES notation for 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline?

The canonical SMILES for 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline is [C-]#[N+]c1cc2c(-c3cccc(C)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CCC(NC)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(C)c3C)cn(C3CC(O)C3)c2cc1C.

What is the InChIKey of 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline?

The InChIKey is JBJWMNIUUCVDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4.C22H22N2O.C21H21N3O/c1-15-12-24-20(13-23(15)27-4)21(19-6-5-7-22(25)16(19)2)14-28(24)18-10-8-17(26-3)9-11-18;1-13-6-5-7-18(15(13)3)20-12-24(16-9-17(25)10-16)22-8-14(2)21(23-4)11-19(20)22;1-12-5-21-17(8-20(12)22-4)19(11-24(21)15-6-16(25)7-15)18-10-23-9-13(2)14(18)3/h5-7,12-14,17-18,26H,8-11,25H2,1-3H3;5-8,11-12,16-17,25H,9-10H2,1-3H3;5,8-11,15-16,25H,6-7H2,1-3H3.

What are the key properties of 3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline?

3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline has a molecular weight of 1034.37 g/mol, XLogP of 16.12, 7 rotatable bonds, 4 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]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline is sourced from PubChem (CID 158867270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).