(1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine

C49H48Cl2N10O5S — CID 161482786

About (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine

(1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine (PubChem CID 161482786) has the molecular formula C49H48Cl2N10O5S and a molecular weight of 959.96 g/mol. Its IUPAC name is (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
• PubChem CID: 161482786
• Molecular Formula: C49H48Cl2N10O5S
• Molecular Weight: 959.96 g/mol
• Exact Mass: 958.29
• IUPAC Name: (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine
• SMILES: CC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(C)=O)C3)c2cc1C
• InChI: InChI=1S/C21H20ClN5O.C15H11ClN4.C13H17NO4S/c1-12-6-20-15(7-19(12)24-3)17(16-8-25-9-18(23)21(16)22)11-27(20)14-4-5-26(10-14)13(2)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-5-13(6-4-10)19(16,17)18-12-7-8-14(9-12)11(2)15/h6-9,11,14H,4-5,10,23H2,1-2H3;3-7,20H,17H2,1H3;3-6,12H,7-9H2,1-2H3
• InChIKey: WEOVTDZFFILJHL-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 191.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.96
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?

The IUPAC name of (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine (CID 161482786) is (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine.

What is the SMILES notation for (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?

The canonical SMILES for (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine is CC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(C)=O)C3)c2cc1C.

What is the InChIKey of (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?

The InChIKey is WEOVTDZFFILJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O.C15H11ClN4.C13H17NO4S/c1-12-6-20-15(7-19(12)24-3)17(16-8-25-9-18(23)21(16)22)11-27(20)14-4-5-26(10-14)13(2)28;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-5-13(6-4-10)19(16,17)18-12-7-8-14(9-12)11(2)15/h6-9,11,14H,4-5,10,23H2,1-2H3;3-7,20H,17H2,1H3;3-6,12H,7-9H2,1-2H3.

What are the key properties of (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine?

(1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine has a molecular weight of 959.96 g/mol, XLogP of 10.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-acetylpyrrolidin-3-yl) 4-methylbenzenesulfonate;1-[3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidin-1-yl]ethanone;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine is sourced from PubChem (CID 161482786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).