(3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile

C34H37ClN6O5S — CID 118513487

About (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile

(3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile (PubChem CID 118513487) has the molecular formula C34H37ClN6O5S and a molecular weight of 677.23 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
• PubChem CID: 118513487
• Molecular Formula: C34H37ClN6O5S
• Molecular Weight: 677.23 g/mol
• Exact Mass: 676.22
• IUPAC Name: (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
• SMILES: CCOc1ccc(OC)cc1[C@]1(N2CC3(CN(C4CCN(C)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccc(Cl)cn2)c2ccc(C#N)cc21
• InChI: InChI=1S/C34H37ClN6O5S/c1-4-46-30-9-7-26(45-3)16-28(30)34(40-21-33(22-40)19-39(20-33)25-11-13-38(2)14-12-25)27-15-23(17-36)5-8-29(27)41(32(34)42)47(43,44)31-10-6-24(35)18-37-31/h5-10,15-16,18,25H,4,11-14,19-22H2,1-3H3/t34-/m0/s1
• InChIKey: XGFSESWEAPSNTC-UMSFTDKQSA-N
• XLogP: 3.70
• TPSA: 119.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.23
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?

The IUPAC name of (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile (CID 118513487) is (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile.

What is the SMILES notation for (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?

The canonical SMILES for (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile is CCOc1ccc(OC)cc1[C@]1(N2CC3(CN(C4CCN(C)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccc(Cl)cn2)c2ccc(C#N)cc21.

What is the InChIKey of (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?

The InChIKey is XGFSESWEAPSNTC-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H37ClN6O5S/c1-4-46-30-9-7-26(45-3)16-28(30)34(40-21-33(22-40)19-39(20-33)25-11-13-38(2)14-12-25)27-15-23(17-36)5-8-29(27)41(32(34)42)47(43,44)31-10-6-24(35)18-37-31/h5-10,15-16,18,25H,4,11-14,19-22H2,1-3H3/t34-/m0/s1.

What are the key properties of (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?

(3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 677.23 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-3-(2-ethoxy-5-methoxyphenyl)-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 118513487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).