4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate

C51H54Cl2N8O7S3 — CID 159083796

About 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate (PubChem CID 159083796) has the molecular formula C51H54Cl2N8O7S3 and a molecular weight of 1058.15 g/mol. Its IUPAC name is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate
• PubChem CID: 159083796
• Molecular Formula: C51H54Cl2N8O7S3
• Molecular Weight: 1058.15 g/mol
• Exact Mass: 1056.27
• IUPAC Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2CCC(S(C)(=O)=O)CC2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(S(C)(=O)=O)CC3)c2cc1C
• InChI: InChI=1S/C22H23ClN4O2S.C15H11ClN4.C14H20O5S2/c1-13-8-21-16(9-20(13)25-2)18(17-10-26-11-19(24)22(17)23)12-27(21)14-4-6-15(7-5-14)30(3,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-3-7-14(8-4-11)21(17,18)19-12-5-9-13(10-6-12)20(2,15)16/h8-12,14-15H,4-7,24H2,1,3H3;3-7,20H,17H2,1H3;3-4,7-8,12-13H,5-6,9-10H2,1-2H3
• InChIKey: KBENFHKBMLKWDL-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 218.91 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	1058.15
LogP ≤ 5	11.71
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;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate?

The IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate (CID 159083796) is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate.

What is the SMILES notation for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate?

The canonical SMILES for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(S(C)(=O)=O)CC2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(S(C)(=O)=O)CC3)c2cc1C.

What is the InChIKey of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate?

The InChIKey is KBENFHKBMLKWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S.C15H11ClN4.C14H20O5S2/c1-13-8-21-16(9-20(13)25-2)18(17-10-26-11-19(24)22(17)23)12-27(21)14-4-6-15(7-5-14)30(3,28)29;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-3-7-14(8-4-11)21(17,18)19-12-5-9-13(10-6-12)20(2,15)16/h8-12,14-15H,4-7,24H2,1,3H3;3-7,20H,17H2,1H3;3-4,7-8,12-13H,5-6,9-10H2,1-2H3.

What are the key properties of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate?

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 1058.15 g/mol, XLogP of 11.71, 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;4-chloro-5-[5-isocyano-6-methyl-1-(4-methylsulfonylcyclohexyl)indol-3-yl]pyridin-3-amine;(4-methylsulfonylcyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 159083796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).