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

C31H31N5O7S — CID 118514282

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

N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 118514282) has the molecular formula C31H31N5O7S and a molecular weight of 617.68 g/mol. Its IUPAC name is N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 118514282
• Molecular Formula: C31H31N5O7S
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.19
• IUPAC Name: N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide
• SMILES: CCOc1ncccc1[C@]1(NC(=O)C2CC3(CNC3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C31H31N5O7S/c1-4-43-28-22(6-5-11-34-28)31(35-27(37)20-14-30(15-20)17-33-18-30)23-12-19(16-32)7-9-24(23)36(29(31)38)44(39,40)26-10-8-21(41-2)13-25(26)42-3/h5-13,20,33H,4,14-15,17-18H2,1-3H3,(H,35,37)/t31-/m1/s1
• InChIKey: RJFWPOXVFCJDTE-WJOKGBTCSA-N
• XLogP: 2.46
• TPSA: 159.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide (CID 118514282) is N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide.

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

The canonical SMILES for N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide is CCOc1ncccc1[C@]1(NC(=O)C2CC3(CNC3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.

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

The InChIKey is RJFWPOXVFCJDTE-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H31N5O7S/c1-4-43-28-22(6-5-11-34-28)31(35-27(37)20-14-30(15-20)17-33-18-30)23-12-19(16-32)7-9-24(23)36(29(31)38)44(39,40)26-10-8-21(41-2)13-25(26)42-3/h5-13,20,33H,4,14-15,17-18H2,1-3H3,(H,35,37)/t31-/m1/s1.

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

N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 118514282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).