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

C49H48Cl2N10O7S — CID 159972459

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

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 159972459) has the molecular formula C49H48Cl2N10O7S and a molecular weight of 991.96 g/mol. Its IUPAC name is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
• PubChem CID: 159972459
• Molecular Formula: C49H48Cl2N10O7S
• Molecular Weight: 991.96 g/mol
• Exact Mass: 990.28
• IUPAC Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
• SMILES: COC(=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(=O)OC)C3)c2cc1C
• InChI: InChI=1S/C21H20ClN5O2.C15H11ClN4.C13H17NO5S/c1-12-6-19-14(7-18(12)24-2)16(15-8-25-9-17(23)20(15)22)11-27(19)13-4-5-26(10-13)21(28)29-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-5-12(6-4-10)20(16,17)19-11-7-8-14(9-11)13(15)18-2/h6-9,11,13H,4-5,10,23H2,1,3H3;3-7,20H,17H2,1H3;3-6,11H,7-9H2,1-2H3
• InChIKey: OESLQTWKACDGBJ-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 209.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.96
LogP ≤ 5	10.68
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 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?

The IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 159972459) is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

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

The canonical SMILES for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is COC(=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(=O)OC)C3)c2cc1C.

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

The InChIKey is OESLQTWKACDGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2.C15H11ClN4.C13H17NO5S/c1-12-6-19-14(7-18(12)24-2)16(15-8-25-9-17(23)20(15)22)11-27(19)13-4-5-26(10-13)21(28)29-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-10-3-5-12(6-4-10)20(16,17)19-11-7-8-14(9-11)13(15)18-2/h6-9,11,13H,4-5,10,23H2,1,3H3;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;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 991.96 g/mol, XLogP of 10.68, 6 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 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]pyrrolidine-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159972459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).