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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C53H54Cl2N8O7S — CID 159510231

IUPAC4-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(=O)OC)C3)c2cc1C
InChIInChI=1S/C23H23ClN4O2.C15H11ClN4.C15H20O5S/c1-13-7-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-5-14(8-15)23(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;1-11-6-8-14(9-7-11)21(17,18)20-13-5-3-4-12(10-13)15(16)19-2/h7,9-12,14-15H,4-6,8,25H2,1,3H3;3-7,20H,17H2,1H3;6-9,12-13H,3-5,10H2,1-2H3
InChIKeyMAMREJRGDXGITF-UHFFFAOYSA-N
MW1018.04 g/mol
LogP12.46
Rot. Bonds8

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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 159510231) has the molecular formula C53H54Cl2N8O7S and a molecular weight of 1018.04 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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID159510231
Molecular FormulaC53H54Cl2N8O7S
Molecular Weight1018.04 g/mol
Exact Mass1016.32
IUPAC Name4-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(C(=O)OC)C3)c2cc1C
InChIInChI=1S/C23H23ClN4O2.C15H11ClN4.C15H20O5S/c1-13-7-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-5-14(8-15)23(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;1-11-6-8-14(9-7-11)21(17,18)20-13-5-3-4-12(10-13)15(16)19-2/h7,9-12,14-15H,4-6,8,25H2,1,3H3;3-7,20H,17H2,1H3;6-9,12-13H,3-5,10H2,1-2H3
InChIKeyMAMREJRGDXGITF-UHFFFAOYSA-N
XLogP12.46
TPSA203.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.04
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 159510231) 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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is COC(=O)C1CCCC(OS(=O)(=O)c2ccc(C)cc2)C1.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CCCC(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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is MAMREJRGDXGITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2.C15H11ClN4.C15H20O5S/c1-13-7-21-16(9-20(13)26-2)18(17-10-27-11-19(25)22(17)24)12-28(21)15-6-4-5-14(8-15)23(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;1-11-6-8-14(9-7-11)21(17,18)20-13-5-3-4-12(10-13)15(16)19-2/h7,9-12,14-15H,4-6,8,25H2,1,3H3;3-7,20H,17H2,1H3;6-9,12-13H,3-5,10H2,1-2H3.
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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-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]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 1018.04 g/mol, XLogP of 12.46, 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;methyl 3-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclohexane-1-carboxylate;methyl 3-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 159510231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).