5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide

C28H30N4O3S — CID 123304687

About 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide (PubChem CID 123304687) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide
• PubChem CID: 123304687
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide
• SMILES: CCS(=O)c1ccc(CNC(=O)N2CC3(CC3)c3cc(-c4c(OC)ncnc4C4CC4)ccc32)cc1
• InChI: InChI=1S/C28H30N4O3S/c1-3-36(34)21-9-4-18(5-10-21)15-29-27(33)32-16-28(12-13-28)22-14-20(8-11-23(22)32)24-25(19-6-7-19)30-17-31-26(24)35-2/h4-5,8-11,14,17,19H,3,6-7,12-13,15-16H2,1-2H3,(H,29,33)
• InChIKey: IFPYYRVJGGKVST-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide?

The IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide (CID 123304687) is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide.

What is the SMILES notation for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide?

The canonical SMILES for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide is CCS(=O)c1ccc(CNC(=O)N2CC3(CC3)c3cc(-c4c(OC)ncnc4C4CC4)ccc32)cc1.

What is the InChIKey of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide?

The InChIKey is IFPYYRVJGGKVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-3-36(34)21-9-4-18(5-10-21)15-29-27(33)32-16-28(12-13-28)22-14-20(8-11-23(22)32)24-25(19-6-7-19)30-17-31-26(24)35-2/h4-5,8-11,14,17,19H,3,6-7,12-13,15-16H2,1-2H3,(H,29,33).

What are the key properties of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide?

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopropane]-1-carboxamide is sourced from PubChem (CID 123304687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).