methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate

C90H89BN16O11S3 — CID 158854857

About methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate

methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate (PubChem CID 158854857) has the molecular formula C90H89BN16O11S3 and a molecular weight of 1677.82 g/mol. Its IUPAC name is methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate
• PubChem CID: 158854857
• Molecular Formula: C90H89BN16O11S3
• Molecular Weight: 1677.82 g/mol
• Exact Mass: 1676.62
• IUPAC Name: methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)N(c1ncc(-c3cc(SC)ccn3)cn1)CC21CC1.COC(=O)c1ccc2c(c1)N(c1ncc(B3OC(C)(C)C(C)(C)O3)cn1)CC21CC1.CS(=O)c1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1.CSc1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)O)cc43)nc2)c1
• InChI: InChI=1S/C25H25N5O3S.C22H26BN3O4.C22H20N4O2S.C21H18N4O2S/c1-34(32)19-4-7-26-21(13-19)18-14-27-24(28-15-18)30-16-25(5-6-25)20-3-2-17(12-22(20)30)23(31)29-8-10-33-11-9-29;1-20(2)21(3,4)30-23(29-20)15-11-24-19(25-12-15)26-13-22(8-9-22)16-7-6-14(10-17(16)26)18(27)28-5;1-28-20(27)14-3-4-17-19(9-14)26(13-22(17)6-7-22)21-24-11-15(12-25-21)18-10-16(29-2)5-8-23-18;1-28-15-4-7-22-17(9-15)14-10-23-20(24-11-14)25-12-21(5-6-21)16-3-2-13(19(26)27)8-18(16)25/h2-4,7,12-15H,5-6,8-11,16H2,1H3;6-7,10-12H,8-9,13H2,1-5H3;3-5,8-12H,6-7,13H2,1-2H3;2-4,7-11H,5-6,12H2,1H3,(H,26,27)
• InChIKey: IZXMCDMJIXCKPW-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 309.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.82
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate?

The IUPAC name of methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate (CID 158854857) is methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate.

What is the SMILES notation for methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate?

The canonical SMILES for methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate is COC(=O)c1ccc2c(c1)N(c1ncc(-c3cc(SC)ccn3)cn1)CC21CC1.COC(=O)c1ccc2c(c1)N(c1ncc(B3OC(C)(C)C(C)(C)O3)cn1)CC21CC1.CS(=O)c1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)N5CCOCC5)cc43)nc2)c1.CSc1ccnc(-c2cnc(N3CC4(CC4)c4ccc(C(=O)O)cc43)nc2)c1.

What is the InChIKey of methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate?

The InChIKey is IZXMCDMJIXCKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S.C22H26BN3O4.C22H20N4O2S.C21H18N4O2S/c1-34(32)19-4-7-26-21(13-19)18-14-27-24(28-15-18)30-16-25(5-6-25)20-3-2-17(12-22(20)30)23(31)29-8-10-33-11-9-29;1-20(2)21(3,4)30-23(29-20)15-11-24-19(25-12-15)26-13-22(8-9-22)16-7-6-14(10-17(16)26)18(27)28-5;1-28-20(27)14-3-4-17-19(9-14)26(13-22(17)6-7-22)21-24-11-15(12-25-21)18-10-16(29-2)5-8-23-18;1-28-15-4-7-22-17(9-15)14-10-23-20(24-11-14)25-12-21(5-6-21)16-3-2-13(19(26)27)8-18(16)25/h2-4,7,12-15H,5-6,8-11,16H2,1H3;6-7,10-12H,8-9,13H2,1-5H3;3-5,8-12H,6-7,13H2,1-2H3;2-4,7-11H,5-6,12H2,1H3,(H,26,27).

What are the key properties of methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate?

methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate has a molecular weight of 1677.82 g/mol, XLogP of 14.05, 15 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate;1-[5-(4-methylsulfanyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylic acid;[1-[5-(4-methylsulfinyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]-morpholin-4-ylmethanone;methyl 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-carboxylate is sourced from PubChem (CID 158854857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).