1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid

C39H45F3N6O9S — CID 42611231

IUPAC1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCCOc1ncccc1C1(CC(=O)N2CCC(N3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H44N6O7S.C2HF3O2/c1-5-40-18-20-41(21-19-40)27-13-16-42(17-14-27)34(44)24-37(29-8-7-15-39-35(29)50-6-2)30-22-26(25-38)9-11-31(30)43(36(37)45)51(46,47)33-12-10-28(48-3)23-32(33)49-4;3-2(4,5)1(6)7/h7-12,15,22-23,27H,5-6,13-14,16-21,24H2,1-4H3;(H,6,7)
InChIKeySZPIGOFDWHENLX-UHFFFAOYSA-N
MW830.88 g/mol
LogP4.04
Rot. Bonds11

About 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid

1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 42611231) has the molecular formula C39H45F3N6O9S and a molecular weight of 830.88 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID42611231
Molecular FormulaC39H45F3N6O9S
Molecular Weight830.88 g/mol
Exact Mass830.29
IUPAC Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCCOc1ncccc1C1(CC(=O)N2CCC(N3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H44N6O7S.C2HF3O2/c1-5-40-18-20-41(21-19-40)27-13-16-42(17-14-27)34(44)24-37(29-8-7-15-39-35(29)50-6-2)30-22-26(25-38)9-11-31(30)43(36(37)45)51(46,47)33-12-10-28(48-3)23-32(33)49-4;3-2(4,5)1(6)7/h7-12,15,22-23,27H,5-6,13-14,16-21,24H2,1-4H3;(H,6,7)
InChIKeySZPIGOFDWHENLX-UHFFFAOYSA-N
XLogP4.04
TPSA182.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.88
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid (CID 42611231) is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid is CCOc1ncccc1C1(CC(=O)N2CCC(N3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is SZPIGOFDWHENLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O7S.C2HF3O2/c1-5-40-18-20-41(21-19-40)27-13-16-42(17-14-27)34(44)24-37(29-8-7-15-39-35(29)50-6-2)30-22-26(25-38)9-11-31(30)43(36(37)45)51(46,47)33-12-10-28(48-3)23-32(33)49-4;3-2(4,5)1(6)7/h7-12,15,22-23,27H,5-6,13-14,16-21,24H2,1-4H3;(H,6,7).
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid?
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 830.88 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42611231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).