4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate

C53H60Cl2N10O7S3 — CID 158049684

About 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 158049684) has the molecular formula C53H60Cl2N10O7S3 and a molecular weight of 1116.23 g/mol. Its IUPAC name is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate
• PubChem CID: 158049684
• Molecular Formula: C53H60Cl2N10O7S3
• Molecular Weight: 1116.23 g/mol
• Exact Mass: 1114.32
• IUPAC Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2CCC(S(=O)(=O)N(C)C)CC2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(S(=O)(=O)N(C)C)CC3)c2cc1C
• InChI: InChI=1S/C23H26ClN5O2S.C15H11ClN4.C15H23NO5S2/c1-14-9-22-17(10-21(14)26-2)19(18-11-27-12-20(25)23(18)24)13-29(22)15-5-7-16(8-6-15)32(30,31)28(3)4;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-12-4-8-15(9-5-12)23(19,20)21-13-6-10-14(11-7-13)22(17,18)16(2)3/h9-13,15-16H,5-8,25H2,1,3-4H3;3-7,20H,17H2,1H3;4-5,8-9,13-14H,6-7,10-11H2,1-3H3
• InChIKey: FJIFZHCERQUCQM-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 225.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.23
LogP ≤ 5	11.40
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-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate?

The IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate (CID 158049684) is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate.

What is the SMILES notation for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate?

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

What is the InChIKey of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate?

The InChIKey is FJIFZHCERQUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S.C15H11ClN4.C15H23NO5S2/c1-14-9-22-17(10-21(14)26-2)19(18-11-27-12-20(25)23(18)24)13-29(22)15-5-7-16(8-6-15)32(30,31)28(3)4;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-12-4-8-15(9-5-12)23(19,20)21-13-6-10-14(11-7-13)22(17,18)16(2)3/h9-13,15-16H,5-8,25H2,1,3-4H3;3-7,20H,17H2,1H3;4-5,8-9,13-14H,6-7,10-11H2,1-3H3.

What are the key properties of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate?

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 1116.23 g/mol, XLogP of 11.40, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-N,N-dimethylcyclohexane-1-sulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;[4-(dimethylsulfamoyl)cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 158049684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).