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

C51H52Cl2N10O7S — CID 161131596

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

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (PubChem CID 161131596) has the molecular formula C51H52Cl2N10O7S and a molecular weight of 1020.01 g/mol. Its IUPAC name is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
• PubChem CID: 161131596
• Molecular Formula: C51H52Cl2N10O7S
• Molecular Weight: 1020.01 g/mol
• Exact Mass: 1018.31
• IUPAC Name: 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(=O)OC)CC3)c2cc1C
• InChI: InChI=1S/C22H22ClN5O2.C15H11ClN4.C14H19NO5S/c1-13-8-20-15(9-19(13)25-2)17(16-10-26-11-18(24)21(16)23)12-28(20)14-4-6-27(7-5-14)22(29)30-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-3-5-13(6-4-11)21(17,18)20-12-7-9-15(10-8-12)14(16)19-2/h8-12,14H,4-7,24H2,1,3H3;3-7,20H,17H2,1H3;3-6,12H,7-10H2,1-2H3
• InChIKey: UMGMQFDWZUTFRV-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 209.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.01
LogP ≤ 5	11.46
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 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?

The IUPAC name of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (CID 161131596) is 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.

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

The canonical SMILES for 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is COC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCN(C(=O)OC)CC3)c2cc1C.

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

The InChIKey is UMGMQFDWZUTFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2.C15H11ClN4.C14H19NO5S/c1-13-8-20-15(9-19(13)25-2)17(16-10-26-11-18(24)21(16)23)12-28(20)14-4-6-27(7-5-14)22(29)30-3;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-3-5-13(6-4-11)21(17,18)20-12-7-9-15(10-8-12)14(16)19-2/h8-12,14H,4-7,24H2,1,3H3;3-7,20H,17H2,1H3;3-6,12H,7-10H2,1-2H3.

What are the key properties of 4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?

4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;methyl 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate has a molecular weight of 1020.01 g/mol, XLogP of 11.46, 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 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;methyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 161131596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).