N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide

C38H44N6O7S — CID 118514144

About N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide (PubChem CID 118514144) has the molecular formula C38H44N6O7S and a molecular weight of 728.87 g/mol. Its IUPAC name is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide
• PubChem CID: 118514144
• Molecular Formula: C38H44N6O7S
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.30
• IUPAC Name: N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide
• SMILES: CCOc1ncccc1C1(NC(=O)C2CC3(C2)CC(N2CCN(CC)CC2)C3)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C38H44N6O7S/c1-5-42-14-16-43(17-15-42)27-22-37(23-27)20-26(21-37)34(45)41-38(29-8-7-13-40-35(29)51-6-2)30-18-25(24-39)9-11-31(30)44(36(38)46)52(47,48)33-12-10-28(49-3)19-32(33)50-4/h7-13,18-19,26-27H,5-6,14-17,20-23H2,1-4H3,(H,41,45)
• InChIKey: GOUQJEVDYLIUTR-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 154.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide?

The IUPAC name of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide (CID 118514144) is N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide?

The canonical SMILES for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide is CCOc1ncccc1C1(NC(=O)C2CC3(C2)CC(N2CCN(CC)CC2)C3)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.

What is the InChIKey of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide?

The InChIKey is GOUQJEVDYLIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O7S/c1-5-42-14-16-43(17-15-42)27-22-37(23-27)20-26(21-37)34(45)41-38(29-8-7-13-40-35(29)51-6-2)30-18-25(24-39)9-11-31(30)44(36(38)46)52(47,48)33-12-10-28(49-3)19-32(33)50-4/h7-13,18-19,26-27H,5-6,14-17,20-23H2,1-4H3,(H,41,45).

What are the key properties of N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide?

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide has a molecular weight of 728.87 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-(4-ethylpiperazin-1-yl)spiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 118514144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).