3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile

C37H46N6O6S — CID 133081622

About 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile

3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile (PubChem CID 133081622) has the molecular formula C37H46N6O6S and a molecular weight of 702.88 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile
• PubChem CID: 133081622
• Molecular Formula: C37H46N6O6S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.32
• IUPAC Name: 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile
• SMILES: CCOc1ccc(OC)cc1C1(N2CC3(CN(C4CCN(C(C)C)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)C2C=CC(C#N)=CC21
• InChI: InChI=1S/C37H46N6O6S/c1-6-49-33-11-8-28(47-4)18-31(33)37(42-23-36(24-42)21-41(22-36)27-13-15-40(16-14-27)25(2)3)30-17-26(19-38)7-10-32(30)43(35(37)44)50(45,46)34-12-9-29(48-5)20-39-34/h7-12,17-18,20,25,27,30,32H,6,13-16,21-24H2,1-5H3
• InChIKey: HARBRMXEMIVCFV-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 128.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile?

The IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile (CID 133081622) is 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile.

What is the SMILES notation for 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile?

The canonical SMILES for 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2CC3(CN(C4CCN(C(C)C)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)C2C=CC(C#N)=CC21.

What is the InChIKey of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile?

The InChIKey is HARBRMXEMIVCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O6S/c1-6-49-33-11-8-28(47-4)18-31(33)37(42-23-36(24-42)21-41(22-36)27-13-15-40(16-14-27)25(2)3)30-17-26(19-38)7-10-32(30)43(35(37)44)50(45,46)34-12-9-29(48-5)20-39-34/h7-12,17-18,20,25,27,30,32H,6,13-16,21-24H2,1-5H3.

What are the key properties of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile?

3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile has a molecular weight of 702.88 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-2-oxo-3-[6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-3a,7a-dihydroindole-5-carbonitrile is sourced from PubChem (CID 133081622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).