4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C53H54Cl2N8O7S — CID 159609023

About 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 159609023) has the molecular formula C53H54Cl2N8O7S and a molecular weight of 1018.04 g/mol. Its IUPAC name is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
• PubChem CID: 159609023
• Molecular Formula: C53H54Cl2N8O7S
• Molecular Weight: 1018.04 g/mol
• Exact Mass: 1016.32
• IUPAC Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(C(=O)OC)CC3)c2cc1C
• InChI: InChI=1S/C23H23ClN4O2.C15H11ClN4.C15H20O5S/c1-13-8-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-14(5-7-15)23(29)30-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-3-9-14(10-4-11)21(17,18)20-13-7-5-12(6-8-13)15(16)19-2/h8-12,14-15H,4-7,25H2,1,3H3;3-7,20H,17H2,1H3;3-4,9-10,12-13H,5-8H2,1-2H3
• InChIKey: MMLAELVJJLQPCI-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 203.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.04
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?

The IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 159609023) is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

What is the SMILES notation for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?

The canonical SMILES for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is COC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(C(=O)OC)CC3)c2cc1C.

What is the InChIKey of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?

The InChIKey is MMLAELVJJLQPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2.C15H11ClN4.C15H20O5S/c1-13-8-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-14(5-7-15)23(29)30-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-3-9-14(10-4-11)21(17,18)20-13-7-5-12(6-8-13)15(16)19-2/h8-12,14-15H,4-7,25H2,1,3H3;3-7,20H,17H2,1H3;3-4,9-10,12-13H,5-8H2,1-2H3.

What are the key properties of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 1018.04 g/mol, XLogP of 12.46, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 159609023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).