3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile

C37H42N6O7S — CID 118513471

IUPAC3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CC3(CC(N4CCN(C5COC5)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIInChI=1S/C37H42N6O7S/c1-4-50-33-9-6-28(47-2)16-31(33)37(42-23-36(24-42)17-26(18-36)40-11-13-41(14-12-40)27-21-49-22-27)30-15-25(19-38)5-8-32(30)43(35(37)44)51(45,46)34-10-7-29(48-3)20-39-34/h5-10,15-16,20,26-27H,4,11-14,17-18,21-24H2,1-3H3
InChIKeyLCHXKRRRBJWLOB-UHFFFAOYSA-N
MW714.85 g/mol
LogP2.83
Rot. Bonds10

About 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile

3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile (PubChem CID 118513471) has the molecular formula C37H42N6O7S and a molecular weight of 714.85 g/mol. Its IUPAC name is 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
PubChem CID118513471
Molecular FormulaC37H42N6O7S
Molecular Weight714.85 g/mol
Exact Mass714.28
IUPAC Name3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1ccc(OC)cc1C1(N2CC3(CC(N4CCN(C5COC5)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIInChI=1S/C37H42N6O7S/c1-4-50-33-9-6-28(47-2)16-31(33)37(42-23-36(24-42)17-26(18-36)40-11-13-41(14-12-40)27-21-49-22-27)30-15-25(19-38)5-8-32(30)43(35(37)44)51(45,46)34-10-7-29(48-3)20-39-34/h5-10,15-16,20,26-27H,4,11-14,17-18,21-24H2,1-3H3
InChIKeyLCHXKRRRBJWLOB-UHFFFAOYSA-N
XLogP2.83
TPSA137.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.85
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile (CID 118513471) is 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile is CCOc1ccc(OC)cc1C1(N2CC3(CC(N4CCN(C5COC5)CC4)C3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
The InChIKey is LCHXKRRRBJWLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O7S/c1-4-50-33-9-6-28(47-2)16-31(33)37(42-23-36(24-42)17-26(18-36)40-11-13-41(14-12-40)27-21-49-22-27)30-15-25(19-38)5-8-32(30)43(35(37)44)51(45,46)34-10-7-29(48-3)20-39-34/h5-10,15-16,20,26-27H,4,11-14,17-18,21-24H2,1-3H3.
What are the key properties of 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile?
3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 714.85 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-methoxyphenyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 118513471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).