3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile

C36H37FN6O5S — CID 67194751

IUPAC3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(CC)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C36H37FN6O5S/c1-4-41-17-19-42(20-18-41)27-10-8-25(9-11-27)24-40-36(30-7-6-16-39-34(30)48-5-2)31-21-26(23-38)32(37)22-33(31)43(35(36)44)49(45,46)29-14-12-28(47-3)13-15-29/h6-16,21-22,40H,4-5,17-20,24H2,1-3H3
InChIKeyZIGNBKVNRYAFFW-UHFFFAOYSA-N
MW684.79 g/mol
LogP4.41
Rot. Bonds11

About 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile (PubChem CID 67194751) has the molecular formula C36H37FN6O5S and a molecular weight of 684.79 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile
PubChem CID67194751
Molecular FormulaC36H37FN6O5S
Molecular Weight684.79 g/mol
Exact Mass684.25
IUPAC Name3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(CC)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21
InChIInChI=1S/C36H37FN6O5S/c1-4-41-17-19-42(20-18-41)27-10-8-25(9-11-27)24-40-36(30-7-6-16-39-34(30)48-5-2)31-21-26(23-38)32(37)22-33(31)43(35(36)44)49(45,46)29-14-12-28(47-3)13-15-29/h6-16,21-22,40H,4-5,17-20,24H2,1-3H3
InChIKeyZIGNBKVNRYAFFW-UHFFFAOYSA-N
XLogP4.41
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile (CID 67194751) is 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile is CCOc1ncccc1C1(NCc2ccc(N3CCN(CC)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2cc(F)c(C#N)cc21.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?
The InChIKey is ZIGNBKVNRYAFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O5S/c1-4-41-17-19-42(20-18-41)27-10-8-25(9-11-27)24-40-36(30-7-6-16-39-34(30)48-5-2)31-21-26(23-38)32(37)22-33(31)43(35(36)44)49(45,46)29-14-12-28(47-3)13-15-29/h6-16,21-22,40H,4-5,17-20,24H2,1-3H3.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile has a molecular weight of 684.79 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-3-[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]-6-fluoro-1-(4-methoxyphenyl)sulfonyl-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67194751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).