4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate

C51H48Cl2N10O3S — CID 158789684

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

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate (PubChem CID 158789684) has the molecular formula C51H48Cl2N10O3S and a molecular weight of 951.98 g/mol. Its IUPAC name is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate
• PubChem CID: 158789684
• Molecular Formula: C51H48Cl2N10O3S
• Molecular Weight: 951.98 g/mol
• Exact Mass: 950.30
• IUPAC Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2CCC(C#N)CC2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCC(C#N)CC3)c2cc1C
• InChI: InChI=1S/C22H20ClN5.C15H11ClN4.C14H17NO3S/c1-13-7-21-16(8-20(13)26-2)18(17-10-27-11-19(25)22(17)23)12-28(21)15-5-3-14(9-24)4-6-15;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-2-8-14(9-3-11)19(16,17)18-13-6-4-12(10-15)5-7-13/h7-8,10-12,14-15H,3-6,25H2,1H3;3-7,20H,17H2,1H3;2-3,8-9,12-13H,4-7H2,1H3
• InChIKey: ISCRSXFDXKWWOA-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 198.21 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	951.98
LogP ≤ 5	13.16
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 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate?

The IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate (CID 158789684) is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate.

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

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

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

The InChIKey is ISCRSXFDXKWWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5.C15H11ClN4.C14H17NO3S/c1-13-7-21-16(8-20(13)26-2)18(17-10-27-11-19(25)22(17)23)12-28(21)15-5-3-14(9-24)4-6-15;1-8-3-14-9(4-13(8)18-2)10(6-20-14)11-5-19-7-12(17)15(11)16;1-11-2-8-14(9-3-11)19(16,17)18-13-6-4-12(10-15)5-7-13/h7-8,10-12,14-15H,3-6,25H2,1H3;3-7,20H,17H2,1H3;2-3,8-9,12-13H,4-7H2,1H3.

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

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate has a molecular weight of 951.98 g/mol, XLogP of 13.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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]cyclohexane-1-carbonitrile;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)pyridin-3-amine;(4-cyanocyclohexyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 158789684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).