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

C47H48Cl2N10O7S3 — CID 158406694

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

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate (PubChem CID 158406694) has the molecular formula C47H48Cl2N10O7S3 and a molecular weight of 1032.07 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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate
• PubChem CID: 158406694
• Molecular Formula: C47H48Cl2N10O7S3
• Molecular Weight: 1032.07 g/mol
• Exact Mass: 1030.22
• IUPAC Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2CCN(S(C)(=O)=O)C2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(S(C)(=O)=O)C3)c2cc1C
• InChI: InChI=1S/C20H20ClN5O2S.C15H11ClN4.C12H17NO5S2/c1-12-6-19-14(7-18(12)23-2)16(15-8-24-9-17(22)20(15)21)11-26(19)13-4-5-25(10-13)29(3,27)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-5-12(6-4-10)20(16,17)18-11-7-8-13(9-11)19(2,14)15/h6-9,11,13H,4-5,10,22H2,1,3H3;3-7,20H,17H2,1H3;3-6,11H,7-9H2,1-2H3
• InChIKey: GYUDXYSQSVQJRH-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 225.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.07
LogP ≤ 5	9.06
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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate (CID 158406694) is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCN(S(C)(=O)=O)C2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(S(C)(=O)=O)C3)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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate?

The InChIKey is GYUDXYSQSVQJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S.C15H11ClN4.C12H17NO5S2/c1-12-6-19-14(7-18(12)23-2)16(15-8-24-9-17(22)20(15)21)11-26(19)13-4-5-25(10-13)29(3,27)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-5-12(6-4-10)20(16,17)18-11-7-8-13(9-11)19(2,14)15/h6-9,11,13H,4-5,10,22H2,1,3H3;3-7,20H,17H2,1H3;3-6,11H,7-9H2,1-2H3.

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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate?

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate has a molecular weight of 1032.07 g/mol, XLogP of 9.06, 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-(1-methylsulfonylpyrrolidin-3-yl)indol-3-yl]pyridin-3-amine;(1-methylsulfonylpyrrolidin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 158406694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).