N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide

C35H39N5O7S — CID 118514227

About N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide

N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 118514227) has the molecular formula C35H39N5O7S and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 118514227
• Molecular Formula: C35H39N5O7S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.26
• IUPAC Name: N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide
• SMILES: CCOc1ncccc1[C@]1(NC(=O)C2CCC3(CCNCC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C35H39N5O7S/c1-4-47-32-26(6-5-17-38-32)35(39-31(41)24-11-13-34(14-12-24)15-18-37-19-16-34)27-20-23(22-36)7-9-28(27)40(33(35)42)48(43,44)30-10-8-25(45-2)21-29(30)46-3/h5-10,17,20-21,24,37H,4,11-16,18-19H2,1-3H3,(H,39,41)/t35-/m1/s1
• InChIKey: VRXXYMIWWXUUNF-PGUFJCEWSA-N
• XLogP: 4.02
• TPSA: 159.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	4.02
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]-3-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 118514227) is N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-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]-3-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide is CCOc1ncccc1[C@]1(NC(=O)C2CCC3(CCNCC3)CC2)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]-3-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is VRXXYMIWWXUUNF-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H39N5O7S/c1-4-47-32-26(6-5-17-38-32)35(39-31(41)24-11-13-34(14-12-24)15-18-37-19-16-34)27-20-23(22-36)7-9-28(27)40(33(35)42)48(43,44)30-10-8-25(45-2)21-29(30)46-3/h5-10,17,20-21,24,37H,4,11-16,18-19H2,1-3H3,(H,39,41)/t35-/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]-3-azaspiro[5.5]undecane-9-carboxamide?

N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 673.79 g/mol, XLogP of 4.02, 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]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 118514227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).